dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)

C108H84N8O4Zn2 — CID 139041399

About dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)

dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate) (PubChem CID 139041399) has the molecular formula C108H84N8O4Zn2 and a molecular weight of 1688.69 g/mol. Its IUPAC name is dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate).

Molecular Properties

• Compound Name: dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)
• PubChem CID: 139041399
• Molecular Formula: C108H84N8O4Zn2
• Molecular Weight: 1688.69 g/mol
• Exact Mass: 1684.52
• IUPAC Name: dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)
• SMILES: Cc1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(c2ccccc2)c2ccccc2)c1.[Zn+2].[Zn+2]
• InChI: InChI=1S/4C27H22N2O.2Zn/c4*1-18-16-21(25(19-10-4-2-5-11-19)20-12-6-3-7-13-20)26(30)22(17-18)27-28-23-14-8-9-15-24(23)29-27;;/h4*2-17,25,30H,1H3,(H,28,29);;/q;;;;2*+2/p-4
• InChIKey: BGQQIILHEVBYDA-UHFFFAOYSA-J
• XLogP: 23.16
• TPSA: 206.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1688.69
LogP ≤ 5	23.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)?

The IUPAC name of dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate) (CID 139041399) is dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate).

What is the SMILES notation for dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)?

The canonical SMILES for dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate) is Cc1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(c2ccccc2)c2ccccc2)c1.Cc1cc(-c2nc3ccccc3[nH]2)c([O-])c(C(c2ccccc2)c2ccccc2)c1.[Zn+2].[Zn+2].

What is the InChIKey of dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)?

The InChIKey is BGQQIILHEVBYDA-UHFFFAOYSA-J. The full InChI is InChI=1S/4C27H22N2O.2Zn/c4*1-18-16-21(25(19-10-4-2-5-11-19)20-12-6-3-7-13-20)26(30)22(17-18)27-28-23-14-8-9-15-24(23)29-27;;/h4*2-17,25,30H,1H3,(H,28,29);;/q;;;;2*+2/p-4.

What are the key properties of dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate)?

dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate) has a molecular weight of 1688.69 g/mol, XLogP of 23.16, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;tetrakis(2-benzhydryl-6-(1H-benzimidazol-2-yl)-4-methylphenolate) is sourced from PubChem (CID 139041399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).