AG009CCB

129244-66-2 | Hoechst 33258 analog 6

AG009CCB

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CAS Number	129244-66-2
Catalog Number	AG009CCB
Chemical Name	Hoechst 33258 analog 6
IUPAC Name	2,6-ditert-butyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
InChI	InChI=1S/C33H40N6O/c1-32(2,3)23-16-21(17-24(29(23)40)33(4,5)6)31-35-25-10-8-20(18-27(25)36-31)30-34-26-11-9-22(19-28(26)37-30)39-14-12-38(7)13-15-39/h8-11,16-19,40H,12-15H2,1-7H3,(H,34,37)(H,35,36)
InChI Key	LXRWWFIBSFWADZ-UHFFFAOYSA-N
MDL Number	MFCD25976775
Molecular Formula	C33H40N6O
Molecular Weight	536.7103
SMILES	C1(O)=C(C(C)(C)C)C=C(C2NC3=CC(C4NC5=CC(N6CCN(C)CC6)=CC=C5N=4)=CC=C3N=2)C=C1C(C)(C)C
Synonyms	Hoechst 33258 analog 6, 129244-66-2, DTXSID30856158, AKOS030526384, ZINC253387911, CS-1319, HY-15631, W-6109, 4-[6-(1-Methyl-4-piperazinyl)-2,6'-bi[1H-benzoimidazole]-2'-yl]-2,6-di-tert-butylphenol, 2,6-Di-tert-butyl-4-[6-(4-methylpiperazin-1-yl)[1',3'-dihydro-1H,2'H-[2,5'-bibenzimidazole]]-2'-ylidene]cyclohexa-2,5-dien-1-one, A15111,

Complexity	838
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	536.326g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	536.724g/mol
Monoisotopic Mass	536.326g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	84.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	7.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number