4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid

C49H32N4O8 — CID 5479496

IUPAC4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid
SMILESCn1c2ccc1c(-c1ccc(C(=O)O)cc1)c1nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(-c3ccc(C(=O)O)cc3)c3nc(c2-c2ccc(C(=O)O)cc2)C=C3)C=C1
InChIInChI=1S/C49H32N4O8/c1-53-40-24-25-41(53)45(29-8-16-33(17-9-29)49(60)61)39-23-21-37(52-39)43(27-4-12-31(13-5-27)47(56)57)35-19-18-34(50-35)42(26-2-10-30(11-3-26)46(54)55)36-20-22-38(51-36)44(40)28-6-14-32(15-7-28)48(58)59/h2-25,50H,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b42-34-,42-36-,43-35-,43-37-,44-38-,44-40-,45-39-,45-41-
InChIKeyNOECUYRHWYWRBD-BQLHLCMASA-N
MW804.82 g/mol
LogP10.13
Rot. Bonds8

About 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid

4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid (PubChem CID 5479496) has the molecular formula C49H32N4O8 and a molecular weight of 804.82 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid
PubChem CID5479496
Molecular FormulaC49H32N4O8
Molecular Weight804.82 g/mol
Exact Mass804.22
IUPAC Name4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid
SMILESCn1c2ccc1c(-c1ccc(C(=O)O)cc1)c1nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(-c3ccc(C(=O)O)cc3)c3nc(c2-c2ccc(C(=O)O)cc2)C=C3)C=C1
InChIInChI=1S/C49H32N4O8/c1-53-40-24-25-41(53)45(29-8-16-33(17-9-29)49(60)61)39-23-21-37(52-39)43(27-4-12-31(13-5-27)47(56)57)35-19-18-34(50-35)42(26-2-10-30(11-3-26)46(54)55)36-20-22-38(51-36)44(40)28-6-14-32(15-7-28)48(58)59/h2-25,50H,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b42-34-,42-36-,43-35-,43-37-,44-38-,44-40-,45-39-,45-41-
InChIKeyNOECUYRHWYWRBD-BQLHLCMASA-N
XLogP10.13
TPSA195.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.82
LogP ≤ 510.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid (CID 5479496) is 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid is Cn1c2ccc1c(-c1ccc(C(=O)O)cc1)c1nc(c(-c3ccc(C(=O)O)cc3)c3ccc([nH]3)c(-c3ccc(C(=O)O)cc3)c3nc(c2-c2ccc(C(=O)O)cc2)C=C3)C=C1.
What is the InChIKey of 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid?
The InChIKey is NOECUYRHWYWRBD-BQLHLCMASA-N. The full InChI is InChI=1S/C49H32N4O8/c1-53-40-24-25-41(53)45(29-8-16-33(17-9-29)49(60)61)39-23-21-37(52-39)43(27-4-12-31(13-5-27)47(56)57)35-19-18-34(50-35)42(26-2-10-30(11-3-26)46(54)55)36-20-22-38(51-36)44(40)28-6-14-32(15-7-28)48(58)59/h2-25,50H,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b42-34-,42-36-,43-35-,43-37-,44-38-,44-40-,45-39-,45-41-.
What are the key properties of 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid has a molecular weight of 804.82 g/mol, XLogP of 10.13, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-carboxyphenyl)-23-methyl-21H-porphyrin-5-yl]benzoic acid is sourced from PubChem (CID 5479496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).