3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one

C38H32N4O — CID 69298492

IUPAC3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\N=C(/C=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C(=O)C3(C)C)cc1
InChIInChI=1S/C38H32N4O/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4/h7-20H,1-6H3/b26-19-,27-20-,32-19-,33-20-,35-28-,35-29-,36-30+,36-31+
InChIKeyHCJKCWHLURKYNY-IWGNYBPWSA-N
MW560.70 g/mol
LogP7.91
Rot. Bonds2

About 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one

3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one (PubChem CID 69298492) has the molecular formula C38H32N4O and a molecular weight of 560.70 g/mol. Its IUPAC name is 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one
PubChem CID69298492
Molecular FormulaC38H32N4O
Molecular Weight560.70 g/mol
Exact Mass560.26
IUPAC Name3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\N=C(/C=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C(=O)C3(C)C)cc1
InChIInChI=1S/C38H32N4O/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4/h7-20H,1-6H3/b26-19-,27-20-,32-19-,33-20-,35-28-,35-29-,36-30+,36-31+
InChIKeyHCJKCWHLURKYNY-IWGNYBPWSA-N
XLogP7.91
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one?
The IUPAC name of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one (CID 69298492) is 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one.
What is the SMILES notation for 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one?
The canonical SMILES for 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one is Cc1ccc(/C2=C3\C=CC(=N3)/C=C3\N=C(/C=C4/C=CC(=N4)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C(=O)C3(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one?
The InChIKey is HCJKCWHLURKYNY-IWGNYBPWSA-N. The full InChI is InChI=1S/C38H32N4O/c1-21-7-9-25(10-8-21)35-28-13-12-27(40-28)20-33-38(5,6)37(43)32(42-33)19-26-11-14-30(39-26)36(31-16-15-29(35)41-31)34-23(3)17-22(2)18-24(34)4/h7-20H,1-6H3/b26-19-,27-20-,32-19-,33-20-,35-28-,35-29-,36-30+,36-31+.
What are the key properties of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one?
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one has a molecular weight of 560.70 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)porphyrin-2-one is sourced from PubChem (CID 69298492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).