zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate

C32H28N4OZn — CID 16745196

About zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate

zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate (PubChem CID 16745196) has the molecular formula C32H28N4OZn and a molecular weight of 549.99 g/mol. Its IUPAC name is zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate.

Molecular Properties

• Compound Name: zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate
• PubChem CID: 16745196
• Molecular Formula: C32H28N4OZn
• Molecular Weight: 549.99 g/mol
• Exact Mass: 548.16
• IUPAC Name: zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate
• SMILES: Cc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3\N=C(/C=c4\[n-]c2c\c4=C\[O-])CC3(C)C)c(C)c1.[Zn+2]
• InChI: InChI=1S/C32H29N4O.Zn/c1-18-10-19(2)30(20(3)11-18)31-26-9-8-23(34-26)13-22-6-7-24(33-22)15-29-32(4,5)16-25(35-29)14-27-21(17-37)12-28(31)36-27;/h6-15,17H,16H2,1-5H3,(H-,33,34,35,36,37);/q-1;+2/p-1
• InChIKey: XCXKBFIOYMHQMP-UHFFFAOYSA-M
• XLogP: 3.88
• TPSA: 74.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate?

The IUPAC name of zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate (CID 16745196) is zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate.

What is the SMILES notation for zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate?

The canonical SMILES for zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C=C3\N=C(/C=c4\[n-]c2c\c4=C\[O-])CC3(C)C)c(C)c1.[Zn+2].

What is the InChIKey of zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate?

The InChIKey is XCXKBFIOYMHQMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29N4O.Zn/c1-18-10-19(2)30(20(3)11-18)31-26-9-8-23(34-26)13-22-6-7-24(33-22)15-29-32(4,5)16-25(35-29)14-27-21(17-37)12-28(31)36-27;/h6-15,17H,16H2,1-5H3,(H-,33,34,35,36,37);/q-1;+2/p-1.

What are the key properties of zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate?

zinc (Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate has a molecular weight of 549.99 g/mol, XLogP of 3.88, 1 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-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]methanolate is sourced from PubChem (CID 16745196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).