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

C38H34N4OZn — CID 170159980

IUPAC3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc
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.[Zn]
InChIInChI=1S/C38H34N4O.Zn/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+;
InChIKeyULZLIOBQNHMPFY-SBEAUGRCSA-N
MW628.11 g/mol
LogP8.25
Rot. Bonds2

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

3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc (PubChem CID 170159980) has the molecular formula C38H34N4OZn and a molecular weight of 628.11 g/mol. Its IUPAC name is 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc.

Molecular Properties

Compound Name3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc
PubChem CID170159980
Molecular FormulaC38H34N4OZn
Molecular Weight628.11 g/mol
Exact Mass626.20
IUPAC Name3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc
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.[Zn]
InChIInChI=1S/C38H34N4O.Zn/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+;
InChIKeyULZLIOBQNHMPFY-SBEAUGRCSA-N
XLogP8.25
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.11
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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;zinc?
The IUPAC name of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc (CID 170159980) is 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc.
What is the SMILES notation for 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc?
The canonical SMILES for 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc 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.[Zn].
What is the InChIKey of 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc?
The InChIKey is ULZLIOBQNHMPFY-SBEAUGRCSA-N. The full InChI is InChI=1S/C38H34N4O.Zn/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;zinc?
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc has a molecular weight of 628.11 g/mol, XLogP of 8.25, 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;zinc is sourced from PubChem (CID 170159980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).