zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide

C48H32N4Zn — CID 166512473

About zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide

zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide (PubChem CID 166512473) has the molecular formula C48H32N4Zn and a molecular weight of 730.20 g/mol. Its IUPAC name is zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide.

Molecular Properties

• Compound Name: zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide
• PubChem CID: 166512473
• Molecular Formula: C48H32N4Zn
• Molecular Weight: 730.20 g/mol
• Exact Mass: 728.19
• IUPAC Name: zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide
• SMILES: CC#Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
• InChI: InChI=1S/C48H32N4.Zn/c1-3-10-32-17-21-36(22-18-32)48-43-29-25-39(51-43)45(33-11-6-4-7-12-33)37-23-27-41(49-37)47(35-19-15-31(2)16-20-35)42-28-24-38(50-42)46(34-13-8-5-9-14-34)40-26-30-44(48)52-40;/h4-9,11-30H,1-2H3;/q-2;+2/b45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-43-,48-44-
• InChIKey: CZIQDPNSSHOXFD-FFRAJVPUSA-N
• XLogP: 11.26
• TPSA: 53.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.20
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide?

The IUPAC name of zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide (CID 166512473) is zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide.

What is the SMILES notation for zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide?

The canonical SMILES for zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide is CC#Cc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].

What is the InChIKey of zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide?

The InChIKey is CZIQDPNSSHOXFD-FFRAJVPUSA-N. The full InChI is InChI=1S/C48H32N4.Zn/c1-3-10-32-17-21-36(22-18-32)48-43-29-25-39(51-43)45(33-11-6-4-7-12-33)37-23-27-41(49-37)47(35-19-15-31(2)16-20-35)42-28-24-38(50-42)46(34-13-8-5-9-14-34)40-26-30-44(48)52-40;/h4-9,11-30H,1-2H3;/q-2;+2/b45-37-,45-39-,46-38-,46-40-,47-41-,47-42-,48-43-,48-44-;.

What are the key properties of zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide?

zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide has a molecular weight of 730.20 g/mol, XLogP of 11.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5-(4-methylphenyl)-10,20-diphenyl-15-(4-prop-1-ynylphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 166512473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).