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

C38H33IN4O — CID 135476629

IUPAC20-iodo-3,3-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(I)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C38H33IN4O/c1-20-7-9-24(10-8-20)33-26-12-11-25(40-26)19-31-38(5,6)37(44)36(43-31)35(39)30-16-15-29(42-30)34(28-14-13-27(33)41-28)32-22(3)17-21(2)18-23(32)4/h7-19,43-44H,1-6H3/b31-19-,33-26-,34-28+,35-30+
InChIKeyPZFJQXOPZPJZFJ-PDTGHKLWSA-N
MW688.61 g/mol
LogP9.02
Rot. Bonds2

About 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol

20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol (PubChem CID 135476629) has the molecular formula C38H33IN4O and a molecular weight of 688.61 g/mol. Its IUPAC name is 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol.

Molecular Properties

Compound Name20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol
PubChem CID135476629
Molecular FormulaC38H33IN4O
Molecular Weight688.61 g/mol
Exact Mass688.17
IUPAC Name20-iodo-3,3-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(I)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1
InChIInChI=1S/C38H33IN4O/c1-20-7-9-24(10-8-20)33-26-12-11-25(40-26)19-31-38(5,6)37(44)36(43-31)35(39)30-16-15-29(42-30)34(28-14-13-27(33)41-28)32-22(3)17-21(2)18-23(32)4/h7-19,43-44H,1-6H3/b31-19-,33-26-,34-28+,35-30+
InChIKeyPZFJQXOPZPJZFJ-PDTGHKLWSA-N
XLogP9.02
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.61
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol?
The IUPAC name of 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol (CID 135476629) is 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol.
What is the SMILES notation for 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol?
The canonical SMILES for 20-iodo-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(I)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)cc1.
What is the InChIKey of 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol?
The InChIKey is PZFJQXOPZPJZFJ-PDTGHKLWSA-N. The full InChI is InChI=1S/C38H33IN4O/c1-20-7-9-24(10-8-20)33-26-12-11-25(40-26)19-31-38(5,6)37(44)36(43-31)35(39)30-16-15-29(42-30)34(28-14-13-27(33)41-28)32-22(3)17-21(2)18-23(32)4/h7-19,43-44H,1-6H3/b31-19-,33-26-,34-28+,35-30+.
What are the key properties of 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol?
20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol has a molecular weight of 688.61 g/mol, XLogP of 9.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-iodo-3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol is sourced from PubChem (CID 135476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).