AG003M5E

95051-10-8 | 5-Mono(4-carboxyphenyl)-10,15,20-triphenyl porphine

AG003M5E

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CAS Number	95051-10-8
Catalog Number	AG003M5E(AGN-PC-0OO0NA)
Chemical Name	5-Mono(4-carboxyphenyl)-10,15,20-triphenyl porphine
IUPAC Name	4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoic acid
InChI	InChI=1S/C45H30N4O2/c50-45(51)32-18-16-31(17-19-32)44-39-26-24-37(48-39)42(29-12-6-2-7-13-29)35-22-20-33(46-35)41(28-10-4-1-5-11-28)34-21-23-36(47-34)43(30-14-8-3-9-15-30)38-25-27-40(44)49-38/h1-27,46,49H,(H,50,51)
InChI Key	GZTMFXHPFNRUNU-UHFFFAOYSA-N
MDL Number	MFCD06227751
Molecular Formula	C45H30N4O2
Molecular Weight	658.7453
SMILES	O=C(C1=CC=C(C2=C3C=CC(C(C4=CC=CC=C4)=C5C=CC(N5)=C(C6=CC=CC=C6)C(C=C7)=NC7=C(C8=CC=CC=C8)C9=CC=C2N9)=N3)C=C1)O
Synonyms	95051-10-8, 5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin, 5-(4-Carboxyphenyl)-10,15,20-triphenyl-21H,23H-porphine, 5-Mono(4-carboxyphenyl)-10,15,20-triphenyl porphine, Benzoic acid, 4-(10,15,20-triphenyl-21H,23H-porphin-5-yl)-, ACMC-209rut, SCHEMBL483511, CHEMBL2326209, CTK5H7334, GZTMFXHPFNRUNU-UHFFFAOYSA-N, ANW-40371, MFCD01366156, AKOS015836325, SC-08504, TR-038539, C1630, C-0004, 5-(4'-carboxyphenyl)-10,15,20-triphenylporphin, 5-(4-carboxyphenyl)-10-15-20-(triphenyl)porphyrin, 4-(10,15,20-Triphenyl-porphyrin-5-yl)-benzoic acid, 10,15,20-Triphenyl-5-(4-carboxyphenyl)-21H,23H-porphyrin, 4-(10,15,20-triphenyl-21H,23H-porphin- 5-yl)benzoic acid, 5,10,20-Triphenyl-15-(4-carboxyphenyl)-21H,23H-porphyrin, 4-[(1Z,4Z,9Z,15Z)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoic acid, 5- -10,15,20-triphenyl-21H,23H-porphine, 5-(4-CARBOXYPHENYL)-10,15,20-TRIPHENYL-21,23H-PORPHYRIN,

Complexity	1140
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	658.237g/mol
Formal Charge	0
Heavy Atom Count	51
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	658.761g/mol
Monoisotopic Mass	658.237g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	94.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	9.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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