4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid

C69H46N4O2 — CID 175979554

IUPAC4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5c(-c6ccccc6)c(-c6ccccc6)c2n5-c2ccccc2)C=C4)C=C3c2ccccc2)cc1
InChIInChI=1S/C69H46N4O2/c74-69(75)52-38-36-51(37-39-52)65-66-54(45-22-8-1-9-23-45)44-59(72-66)61(47-26-12-3-13-27-47)57-41-40-55(70-57)60(46-24-10-2-11-25-46)56-42-43-58(71-56)62(48-28-14-4-15-29-48)67-63(49-30-16-5-17-31-49)64(50-32-18-6-19-33-50)68(65)73(67)53-34-20-7-21-35-53/h1-44,70H,(H,74,75)/b60-55-,60-56-,61-57-,61-59-,62-58-,66-65-,67-62-,68-65-
InChIKeySBMGYARBUDHFCV-YZIHDKPWSA-N
MW963.15 g/mol
LogP17.24
Rot. Bonds9

About 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid

4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid (PubChem CID 175979554) has the molecular formula C69H46N4O2 and a molecular weight of 963.15 g/mol. Its IUPAC name is 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid
PubChem CID175979554
Molecular FormulaC69H46N4O2
Molecular Weight963.15 g/mol
Exact Mass962.36
IUPAC Name4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5c(-c6ccccc6)c(-c6ccccc6)c2n5-c2ccccc2)C=C4)C=C3c2ccccc2)cc1
InChIInChI=1S/C69H46N4O2/c74-69(75)52-38-36-51(37-39-52)65-66-54(45-22-8-1-9-23-45)44-59(72-66)61(47-26-12-3-13-27-47)57-41-40-55(70-57)60(46-24-10-2-11-25-46)56-42-43-58(71-56)62(48-28-14-4-15-29-48)67-63(49-30-16-5-17-31-49)64(50-32-18-6-19-33-50)68(65)73(67)53-34-20-7-21-35-53/h1-44,70H,(H,74,75)/b60-55-,60-56-,61-57-,61-59-,62-58-,66-65-,67-62-,68-65-
InChIKeySBMGYARBUDHFCV-YZIHDKPWSA-N
XLogP17.24
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.15
LogP ≤ 517.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,8,10,12,13,15,20,23-octakis-phenyl-21H-porphyrin;platinum
CID 87789482
5-[2-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)phenoxy]pentanoic acid
CID 175979549
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
7-bromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 135414314
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid?
The IUPAC name of 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid (CID 175979554) is 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid.
What is the SMILES notation for 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid?
The canonical SMILES for 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5c(-c6ccccc6)c(-c6ccccc6)c2n5-c2ccccc2)C=C4)C=C3c2ccccc2)cc1.
What is the InChIKey of 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid?
The InChIKey is SBMGYARBUDHFCV-YZIHDKPWSA-N. The full InChI is InChI=1S/C69H46N4O2/c74-69(75)52-38-36-51(37-39-52)65-66-54(45-22-8-1-9-23-45)44-59(72-66)61(47-26-12-3-13-27-47)57-41-40-55(70-57)60(46-24-10-2-11-25-46)56-42-43-58(71-56)62(48-28-14-4-15-29-48)67-63(49-30-16-5-17-31-49)64(50-32-18-6-19-33-50)68(65)73(67)53-34-20-7-21-35-53/h1-44,70H,(H,74,75)/b60-55-,60-56-,61-57-,61-59-,62-58-,66-65-,67-62-,68-65-.
What are the key properties of 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid?
4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid has a molecular weight of 963.15 g/mol, XLogP of 17.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,7,10,15,20,21-heptakis-phenyl-23H-porphyrin-5-yl)benzoic acid is sourced from PubChem (CID 175979554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).