2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid

C48H34N4O2 — CID 67840169

IUPAC2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccccc3C(=O)O)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C48H34N4O2/c1-28-8-14-31(15-9-28)44-36-20-22-38(49-36)45(32-16-10-29(2)11-17-32)40-24-26-42(51-40)47(34-6-4-5-7-35(34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-18-12-30(3)13-19-33/h4-27H,1-3H3,(H,53,54)/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyBEWHKGTZKSNNOA-ZQANTMHOSA-N
MW698.83 g/mol
LogP10.31
Rot. Bonds5

About 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid

2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid (PubChem CID 67840169) has the molecular formula C48H34N4O2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
PubChem CID67840169
Molecular FormulaC48H34N4O2
Molecular Weight698.83 g/mol
Exact Mass698.27
IUPAC Name2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccccc3C(=O)O)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C48H34N4O2/c1-28-8-14-31(15-9-28)44-36-20-22-38(49-36)45(32-16-10-29(2)11-17-32)40-24-26-42(51-40)47(34-6-4-5-7-35(34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-18-12-30(3)13-19-33/h4-27H,1-3H3,(H,53,54)/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyBEWHKGTZKSNNOA-ZQANTMHOSA-N
XLogP10.31
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid?
The IUPAC name of 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid (CID 67840169) is 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid.
What is the SMILES notation for 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid?
The canonical SMILES for 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccccc3C(=O)O)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid?
The InChIKey is BEWHKGTZKSNNOA-ZQANTMHOSA-N. The full InChI is InChI=1S/C48H34N4O2/c1-28-8-14-31(15-9-28)44-36-20-22-38(49-36)45(32-16-10-29(2)11-17-32)40-24-26-42(51-40)47(34-6-4-5-7-35(34)48(53)54)43-27-25-41(52-43)46(39-23-21-37(44)50-39)33-18-12-30(3)13-19-33/h4-27H,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 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid?
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid has a molecular weight of 698.83 g/mol, XLogP of 10.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid is sourced from PubChem (CID 67840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).