zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate

C39H34N4OZn — CID 16742703

About zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate

zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate (PubChem CID 16742703) has the molecular formula C39H34N4OZn and a molecular weight of 640.12 g/mol. Its IUPAC name is zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate.

Molecular Properties

• Compound Name: zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate
• PubChem CID: 16742703
• Molecular Formula: C39H34N4OZn
• Molecular Weight: 640.12 g/mol
• Exact Mass: 638.20
• IUPAC Name: zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate
• SMILES: Cc1ccc(/C2=c3\cc/c([n-]3)=C(\c3c(C)cc(C)cc3C)C3=C/C(=C/[O-])C(=N3)/C=C3/CC(C)(C)C(=N3)/C=C3/C=CC2=N3)cc1.[Zn+2]
• InChI: InChI=1S/C39H35N4O.Zn/c1-22-7-9-26(10-8-22)37-30-12-11-28(40-30)19-35-39(5,6)20-29(41-35)18-33-27(21-44)17-34(43-33)38(32-14-13-31(37)42-32)36-24(3)15-23(2)16-25(36)4;/h7-19,21H,20H2,1-6H3,(H-,40,41,42,43,44);/q-1;+2/p-1
• InChIKey: LGCZTOULRLPGIO-UHFFFAOYSA-M
• XLogP: 5.52
• TPSA: 74.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.12
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate?

The IUPAC name of zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate (CID 16742703) is zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate.

What is the SMILES notation for zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate?

The canonical SMILES for zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate is Cc1ccc(/C2=c3\cc/c([n-]3)=C(\c3c(C)cc(C)cc3C)C3=C/C(=C/[O-])C(=N3)/C=C3/CC(C)(C)C(=N3)/C=C3/C=CC2=N3)cc1.[Zn+2].

What is the InChIKey of zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate?

The InChIKey is LGCZTOULRLPGIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H35N4O.Zn/c1-22-7-9-26(10-8-22)37-30-12-11-28(40-30)19-35-39(5,6)20-29(41-35)18-33-27(21-44)17-34(43-33)38(32-14-13-31(37)42-32)36-24(3)15-23(2)16-25(36)4;/h7-19,21H,20H2,1-6H3,(H-,40,41,42,43,44);/q-1;+2/p-1.

What are the key properties of zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate?

zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate has a molecular weight of 640.12 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc (Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18H-porphyrin-22-id-2-ylidene]methanolate is sourced from PubChem (CID 16742703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).