5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+)

C43H40N4O2Pt — CID 176843330

About 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+)

5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+) (PubChem CID 176843330) has the molecular formula C43H40N4O2Pt and a molecular weight of 839.90 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+).

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+)
• PubChem CID: 176843330
• Molecular Formula: C43H40N4O2Pt
• Molecular Weight: 839.90 g/mol
• Exact Mass: 839.28
• IUPAC Name: 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+)
• SMILES: [CH2-]N(c1ccc(-c2c(C)cccc2C)cc1O)c1ccccc1NCN1[CH-]N(c2ccc(-c3c(C)cccc3C)cc2O)c2ccccc21.[Pt+2]
• InChI: InChI=1S/C43H40N4O2.Pt/c1-28-12-10-13-29(2)42(28)32-20-22-38(40(48)24-32)45(5)35-17-7-6-16-34(35)44-26-46-27-47(37-19-9-8-18-36(37)46)39-23-21-33(25-41(39)49)43-30(3)14-11-15-31(43)4;/h6-25,27,44,48-49H,5,26H2,1-4H3;/q-2;+2
• InChIKey: JBHSYEXJIWPFBR-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 62.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.90
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+)?

The IUPAC name of 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+) (CID 176843330) is 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+).

What is the SMILES notation for 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+)?

The canonical SMILES for 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+) is [CH2-]N(c1ccc(-c2c(C)cccc2C)cc1O)c1ccccc1NCN1[CH-]N(c2ccc(-c3c(C)cccc3C)cc2O)c2ccccc21.[Pt+2].

What is the InChIKey of 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+)?

The InChIKey is JBHSYEXJIWPFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O2.Pt/c1-28-12-10-13-29(2)42(28)32-20-22-38(40(48)24-32)45(5)35-17-7-6-16-34(35)44-26-46-27-47(37-19-9-8-18-36(37)46)39-23-21-33(25-41(39)49)43-30(3)14-11-15-31(43)4;/h6-25,27,44,48-49H,5,26H2,1-4H3;/q-2;+2.

What are the key properties of 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+)?

5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+) has a molecular weight of 839.90 g/mol, XLogP of 10.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-2-[3-[[2-[4-(2,6-dimethylphenyl)-2-hydroxy-N-methanidylanilino]anilino]methyl]-2H-benzimidazol-2-id-1-yl]phenol;platinum(2+) is sourced from PubChem (CID 176843330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).