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

C48H36N4O2 — CID 135483734

IUPAC4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H36N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49,52H,1-3H3,(H,53,54)/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyPUIJVDKPSPRJQX-ZQANTMHOSA-N
MW700.84 g/mol
LogP11.95
Rot. Bonds5

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

4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 135483734) has the molecular formula C48H36N4O2 and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID135483734
Molecular FormulaC48H36N4O2
Molecular Weight700.84 g/mol
Exact Mass700.28
IUPAC Name4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C48H36N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49,52H,1-3H3,(H,53,54)/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyPUIJVDKPSPRJQX-ZQANTMHOSA-N
XLogP11.95
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 511.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 135483734) is 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is PUIJVDKPSPRJQX-ZQANTMHOSA-N. The full InChI is InChI=1S/C48H36N4O2/c1-28-4-10-31(11-5-28)44-36-20-22-38(49-36)45(32-12-6-29(2)7-13-32)40-24-26-42(51-40)47(34-16-18-35(19-17-34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-14-8-30(3)9-15-33/h4-27,49,52H,1-3H3,(H,53,54)/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 700.84 g/mol, XLogP of 11.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 135483734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).