4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid

C34H24N4O4 — CID 137086267

IUPAC4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(cc5[nH]c2CC5)C=C4)C=C3)cc1
InChIInChI=1S/C34H24N4O4/c39-33(40)21-5-1-19(2-6-21)31-27-13-9-23(35-27)17-25-11-15-29(37-25)32(20-3-7-22(8-4-20)34(41)42)30-16-12-26(38-30)18-24-10-14-28(31)36-24/h1-11,13-15,17-18,35,38H,12,16H2,(H,39,40)(H,41,42)/b25-17-,26-18-,31-28-,32-30-
InChIKeyIREBEYCRBFGITC-TYTPWODVSA-N
MW552.59 g/mol
LogP6.89
Rot. Bonds4

About 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid

4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid (PubChem CID 137086267) has the molecular formula C34H24N4O4 and a molecular weight of 552.59 g/mol. Its IUPAC name is 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid
PubChem CID137086267
Molecular FormulaC34H24N4O4
Molecular Weight552.59 g/mol
Exact Mass552.18
IUPAC Name4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(cc5[nH]c2CC5)C=C4)C=C3)cc1
InChIInChI=1S/C34H24N4O4/c39-33(40)21-5-1-19(2-6-21)31-27-13-9-23(35-27)17-25-11-15-29(37-25)32(20-3-7-22(8-4-20)34(41)42)30-16-12-26(38-30)18-24-10-14-28(31)36-24/h1-11,13-15,17-18,35,38H,12,16H2,(H,39,40)(H,41,42)/b25-17-,26-18-,31-28-,32-30-
InChIKeyIREBEYCRBFGITC-TYTPWODVSA-N
XLogP6.89
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
3-[15-[4-(N-phenylanilino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136677887
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
4-(10,19-diethyl-9,20-dimethyl-26,27,28,29,30-pentazahexacyclo[21.2.1.13,6.18,11.113,16.118,21]triaconta-1,3,5,7,9,11(29),12,14,16,18(27),19,21,23(26),24-tetradecaen-2-yl)benzoic acid
CID 56941738
4-(21,23-dihydroporphyrin-5-yl)benzenesulfonic acid
CID 173010377
2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid
CID 162514521
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
5-[4-[15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid
CID 162514533
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
5-[4-[15-[4-(7,9-dicarboxy-8-azatricyclo[4.3.0.02,8]nona-1,3,5-trien-5-yl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-8-azatricyclo[4.3.0.02,8]nona-1,3,5-triene-7,9-dicarboxylic acid;hydrochloride
CID 162514534
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964

Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid (CID 137086267) is 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(cc5[nH]c2CC5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid?
The InChIKey is IREBEYCRBFGITC-TYTPWODVSA-N. The full InChI is InChI=1S/C34H24N4O4/c39-33(40)21-5-1-19(2-6-21)31-27-13-9-23(35-27)17-25-11-15-29(37-25)32(20-3-7-22(8-4-20)34(41)42)30-16-12-26(38-30)18-24-10-14-28(31)36-24/h1-11,13-15,17-18,35,38H,12,16H2,(H,39,40)(H,41,42)/b25-17-,26-18-,31-28-,32-30-.
What are the key properties of 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid?
4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid has a molecular weight of 552.59 g/mol, XLogP of 6.89, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-carboxyphenyl)-2,3,21,23-tetrahydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 137086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).