3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol

C38H34N4O — CID 135403238

IUPAC3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\NC(=C(O)C3(C)C)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C38H34N4O/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/h7-20,42-43H,1-6H3/b26-19-,33-20-,35-28-,36-31+
InChIKeyQSPUYUUWFSXSSC-NOSFPFGCSA-N
MW562.72 g/mol
LogP8.26
Rot. Bonds2

About 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol

3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol (PubChem CID 135403238) has the molecular formula C38H34N4O and a molecular weight of 562.72 g/mol. Its IUPAC name is 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
PubChem CID135403238
Molecular FormulaC38H34N4O
Molecular Weight562.72 g/mol
Exact Mass562.27
IUPAC Name3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C=C3\NC(=C(O)C3(C)C)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C38H34N4O/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/h7-20,42-43H,1-6H3/b26-19-,33-20-,35-28-,36-31+
InChIKeyQSPUYUUWFSXSSC-NOSFPFGCSA-N
XLogP8.26
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 58.26
H-Bond Donors ≤ 52
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)-21H-porphyrin-2-ol?
The IUPAC name of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol (CID 135403238) is 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol.
What is the SMILES notation for 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol?
The canonical SMILES for 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol is Cc1ccc(/C2=C3\C=CC(=N3)/C=C3\NC(=C(O)C3(C)C)/C=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1.
What is the InChIKey of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol?
The InChIKey is QSPUYUUWFSXSSC-NOSFPFGCSA-N. The full InChI is InChI=1S/C38H34N4O/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/h7-20,42-43H,1-6H3/b26-19-,33-20-,35-28-,36-31+.
What are the key properties of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol?
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol has a molecular weight of 562.72 g/mol, XLogP of 8.26, 2 rotatable bonds, 2 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)-21H-porphyrin-2-ol is sourced from PubChem (CID 135403238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).