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

C48H32N4O7 — CID 146363651

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

4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 146363651) has the molecular formula C48H32N4O7 and a molecular weight of 776.81 g/mol. Its IUPAC name is 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
• PubChem CID: 146363651
• Molecular Formula: C48H32N4O7
• Molecular Weight: 776.81 g/mol
• Exact Mass: 776.23
• IUPAC Name: 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(CO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C48H32N4O7/c53-25-26-1-3-27(4-2-26)42-34-17-19-36(49-34)43(28-5-11-31(12-6-28)46(54)55)38-21-23-40(51-38)45(30-9-15-33(16-10-30)48(58)59)41-24-22-39(52-41)44(37-20-18-35(42)50-37)29-7-13-32(14-8-29)47(56)57/h1-24,49,52-53H,25H2,(H,54,55)(H,56,57)(H,58,59)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
• InChIKey: GFRYFSQMWQHCGY-HIXPDHBDSA-N
• XLogP: 9.91
• TPSA: 189.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.81
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?

The IUPAC name of 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 146363651) is 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

What is the SMILES notation for 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?

The canonical SMILES for 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(CO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?

The InChIKey is GFRYFSQMWQHCGY-HIXPDHBDSA-N. The full InChI is InChI=1S/C48H32N4O7/c53-25-26-1-3-27(4-2-26)42-34-17-19-36(49-34)43(28-5-11-31(12-6-28)46(54)55)38-21-23-40(51-38)45(30-9-15-33(16-10-30)48(58)59)41-24-22-39(52-41)44(37-20-18-35(42)50-37)29-7-13-32(14-8-29)47(56)57/h1-24,49,52-53H,25H2,(H,54,55)(H,56,57)(H,58,59)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.

What are the key properties of 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?

4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 776.81 g/mol, XLogP of 9.91, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 146363651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).