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

C47H30N4O6 — CID 135483732

IUPAC4-[10,15-bis(4-carboxyphenyl)-20-phenyl-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(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H30N4O6/c52-45(53)30-12-6-27(7-13-30)42-35-20-18-33(48-35)41(26-4-2-1-3-5-26)34-19-21-36(49-34)43(28-8-14-31(15-9-28)46(54)55)38-23-25-40(51-38)44(39-24-22-37(42)50-39)29-10-16-32(17-11-29)47(56)57/h1-25,48,51H,(H,52,53)(H,54,55)(H,56,57)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyQPDSWEHRIINIFR-LWQDQPMZSA-N
MW746.78 g/mol
LogP10.42
Rot. Bonds7

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

4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 135483732) has the molecular formula C47H30N4O6 and a molecular weight of 746.78 g/mol. Its IUPAC name is 4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID135483732
Molecular FormulaC47H30N4O6
Molecular Weight746.78 g/mol
Exact Mass746.22
IUPAC Name4-[10,15-bis(4-carboxyphenyl)-20-phenyl-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(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H30N4O6/c52-45(53)30-12-6-27(7-13-30)42-35-20-18-33(48-35)41(26-4-2-1-3-5-26)34-19-21-36(49-34)43(28-8-14-31(15-9-28)46(54)55)38-23-25-40(51-38)44(39-24-22-37(42)50-39)29-10-16-32(17-11-29)47(56)57/h1-25,48,51H,(H,52,53)(H,54,55)(H,56,57)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyQPDSWEHRIINIFR-LWQDQPMZSA-N
XLogP10.42
TPSA169.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.78
LogP ≤ 510.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 135483732) is 4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15-bis(4-carboxyphenyl)-20-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(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is QPDSWEHRIINIFR-LWQDQPMZSA-N. The full InChI is InChI=1S/C47H30N4O6/c52-45(53)30-12-6-27(7-13-30)42-35-20-18-33(48-35)41(26-4-2-1-3-5-26)34-19-21-36(49-34)43(28-8-14-31(15-9-28)46(54)55)38-23-25-40(51-38)44(39-24-22-37(42)50-39)29-10-16-32(17-11-29)47(56)57/h1-25,48,51H,(H,52,53)(H,54,55)(H,56,57)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 746.78 g/mol, XLogP of 10.42, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15-bis(4-carboxyphenyl)-20-phenyl-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 135483732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).