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

C47H30N4O7 — CID 155291237

IUPAC4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H30N4O7/c52-32-15-13-28(14-16-32)44-39-23-21-37(50-39)42(26-3-9-30(10-4-26)46(55)56)35-19-17-33(48-35)41(25-1-7-29(8-2-25)45(53)54)34-18-20-36(49-34)43(38-22-24-40(44)51-38)27-5-11-31(12-6-27)47(57)58/h1-24,48,51-52H,(H,53,54)(H,55,56)(H,57,58)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyYSNPJUBOBLHZMZ-LWQDQPMZSA-N
MW762.78 g/mol
LogP10.12
Rot. Bonds7

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

4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 155291237) has the molecular formula C47H30N4O7 and a molecular weight of 762.78 g/mol. Its IUPAC name is 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID155291237
Molecular FormulaC47H30N4O7
Molecular Weight762.78 g/mol
Exact Mass762.21
IUPAC Name4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H30N4O7/c52-32-15-13-28(14-16-32)44-39-23-21-37(50-39)42(26-3-9-30(10-4-26)46(55)56)35-19-17-33(48-35)41(25-1-7-29(8-2-25)45(53)54)34-18-20-36(49-34)43(38-22-24-40(44)51-38)27-5-11-31(12-6-27)47(57)58/h1-24,48,51-52H,(H,53,54)(H,55,56)(H,57,58)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyYSNPJUBOBLHZMZ-LWQDQPMZSA-N
XLogP10.12
TPSA189.49 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 510.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 155291237) is 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-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(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is YSNPJUBOBLHZMZ-LWQDQPMZSA-N. The full InChI is InChI=1S/C47H30N4O7/c52-32-15-13-28(14-16-32)44-39-23-21-37(50-39)42(26-3-9-30(10-4-26)46(55)56)35-19-17-33(48-35)41(25-1-7-29(8-2-25)45(53)54)34-18-20-36(49-34)43(38-22-24-40(44)51-38)27-5-11-31(12-6-27)47(57)58/h1-24,48,51-52H,(H,53,54)(H,55,56)(H,57,58)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 762.78 g/mol, XLogP of 10.12, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 155291237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).