AG003M1W

78092-53-2 | 4-tert-Butylcalix[6]arene

AG003M1W

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CAS Number	78092-53-2
Catalog Number	AG003M1W(AGN-PC-0UCY8M)
Chemical Name	4-tert-Butylcalix[6]arene
IUPAC Name	5,11,17,23,29,35-hexatert-butylheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,38,39,40,41,42-hexol
InChI	InChI=1S/C66H84O6/c1-61(2,3)49-25-37-19-39-27-50(62(4,5)6)29-41(56(39)68)21-43-31-52(64(10,11)12)33-45(58(43)70)23-47-35-54(66(16,17)18)36-48(60(47)72)24-46-34-53(65(13,14)15)32-44(59(46)71)22-42-30-51(63(7,8)9)28-40(57(42)69)20-38(26-49)55(37)67/h25-36,67-72H,19-24H2,1-18H3
InChI Key	UOEYZAXKBKAKRO-UHFFFAOYSA-N
MDL Number	MFCD00075464
Molecular Formula	C66H84O6
Molecular Weight	973.3696
NSC Number	344029
SMILES	OC=1C2=CC(=CC1CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC=5C=C(C=C(C5O)CC=6C=C(C=C(C6O)CC=7C=C(C=C(C7O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
UNII	B9OG173DMY
Synonyms	4-tert-Butylcalix[6]arene, 78092-53-2, UNII-B9OG173DMY, B9OG173DMY, MFCD00075464, NSC-344029, 4-tert-Butylcalix(6)arene, 5,11,17,23,29,35-hexa-tert-butylcalix[6]arene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexa-tert-butylheptacyclo[31.3.1.1(3,7).1(9,13).1(15,19).1(21,25).1(27,31)]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol, Hexa-tert-butyl(hexahydroxy)calix[6]arene, NSC344029, Calx-b 6, p-t-butylcalix[6]arene, tert-Butylcalix[6]arene, AC1L7HAX, AC1Q1MBJ, p-tert-Butylcalix-6-arene, p-tert-Butylcalix[6]arene, 4-tert-butyl calix[6]arene, SCHEMBL2471228, CHEBI:51251, DTXSID30319359, 4-tert-Butylcalix[6]arene, 95%, ABP001030, ZINC96077606, AKOS003615762, MCULE-7455971531, AN-36675, AS-10593, SC-08495, B5375, FT-0619503, 092B532, J-700382, 4-tert-Butylcalix[6]arene (contains 5-10% Benzene), F1170-0411, I14-109236, 5,11,17,23,29,35-hexa-tert-butylheptacyclo[31.3.1.1?,?.1?,??.1??,??.1??,??.1??,??]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-Hexakis(1,1-dimethylethyl)heptacyclo(31.3.1.13,7.19,13.115,19.121,25.127,31)dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, Heptacyclo(31.3.1.13,7.19,13.115,19.121,25.127,31)dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-, 1,2-Epoxypentane, CID335356, H0714, 4-tert-Butylcalix[6]arene, 98% - 1G 1g, Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-37,38,39,40,41,42-hexol, 5,11,17,23,29,35-hexakis(1,1-dimethylethyl)-,

Complexity	1330
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	972.627g/mol
Formal Charge	0
Heavy Atom Count	72
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	973.392g/mol
Monoisotopic Mass	972.627g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	121A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	19.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

Lot Number