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

C34H22N4O4 — CID 135967706

IUPAC4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C34H22N4O4/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/h1-18,35,38H,(H,39,40)(H,41,42)/b23-17-,24-18-,25-17-,26-18-,31-27-,31-28-,32-29-,32-30-
InChIKeyOOYXLNVJLNMZQS-DICHWLPUSA-N
MW550.57 g/mol
LogP7.39
Rot. Bonds4

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

4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 135967706) has the molecular formula C34H22N4O4 and a molecular weight of 550.57 g/mol. Its IUPAC name is 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID135967706
Molecular FormulaC34H22N4O4
Molecular Weight550.57 g/mol
Exact Mass550.16
IUPAC Name4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C34H22N4O4/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/h1-18,35,38H,(H,39,40)(H,41,42)/b23-17-,24-18-,25-17-,26-18-,31-27-,31-28-,32-29-,32-30-
InChIKeyOOYXLNVJLNMZQS-DICHWLPUSA-N
XLogP7.39
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 135967706) is 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is OOYXLNVJLNMZQS-DICHWLPUSA-N. The full InChI is InChI=1S/C34H22N4O4/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/h1-18,35,38H,(H,39,40)(H,41,42)/b23-17-,24-18-,25-17-,26-18-,31-27-,31-28-,32-29-,32-30-.
What are the key properties of 4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 550.57 g/mol, XLogP of 7.39, 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)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 135967706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).