4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid

C34H22N4O6 — CID 178065964

IUPAC4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(O)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(O)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C34H22N4O6/c39-31-25-13-9-21(35-25)29(17-1-5-19(6-2-17)33(41)42)22-10-14-26(36-22)32(40)28-16-12-24(38-28)30(23-11-15-27(31)37-23)18-3-7-20(8-4-18)34(43)44/h1-16,35,38-40H,(H,41,42)(H,43,44)/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+
InChIKeyINDOVIPZIIFKKF-IBRKNYKGSA-N
MW582.57 g/mol
LogP6.80
Rot. Bonds4

About 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 178065964) has the molecular formula C34H22N4O6 and a molecular weight of 582.57 g/mol. Its IUPAC name is 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID178065964
Molecular FormulaC34H22N4O6
Molecular Weight582.57 g/mol
Exact Mass582.15
IUPAC Name4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(O)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(O)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C34H22N4O6/c39-31-25-13-9-21(35-25)29(17-1-5-19(6-2-17)33(41)42)22-10-14-26(36-22)32(40)28-16-12-24(38-28)30(23-11-15-27(31)37-23)18-3-7-20(8-4-18)34(43)44/h1-16,35,38-40H,(H,41,42)(H,43,44)/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+
InChIKeyINDOVIPZIIFKKF-IBRKNYKGSA-N
XLogP6.80
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.57
LogP ≤ 56.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136917778
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
CID 136868448
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone
CID 137229236
platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008

Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 178065964) is 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(O)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(O)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is INDOVIPZIIFKKF-IBRKNYKGSA-N. The full InChI is InChI=1S/C34H22N4O6/c39-31-25-13-9-21(35-25)29(17-1-5-19(6-2-17)33(41)42)22-10-14-26(36-22)32(40)28-16-12-24(38-28)30(23-11-15-27(31)37-23)18-3-7-20(8-4-18)34(43)44/h1-16,35,38-40H,(H,41,42)(H,43,44)/b29-21-,29-22-,30-23-,30-24-,31-25+,31-27+,32-26+,32-28+.
What are the key properties of 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 582.57 g/mol, XLogP of 6.80, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 178065964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).