9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+)

C44H32N4PtS — CID 167401673

About 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+)

9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+) (PubChem CID 167401673) has the molecular formula C44H32N4PtS and a molecular weight of 843.91 g/mol. Its IUPAC name is 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 167401673
• Molecular Formula: C44H32N4PtS
• Molecular Weight: 843.91 g/mol
• Exact Mass: 843.20
• IUPAC Name: 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+)
• SMILES: Cc1cccc(C)c1-c1ccnc(-n2c3[c-]c(Sc4[c-]c(N5CN(c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C44H32N4S.Pt/c1-30-12-10-13-31(2)44(30)32-24-25-45-43(26-32)48-39-19-7-6-18-37(39)38-23-22-36(28-42(38)48)49-35-17-11-16-34(27-35)47-29-46(33-14-4-3-5-15-33)40-20-8-9-21-41(40)47;/h3-26H,29H2,1-2H3;/q-2;+2
• InChIKey: XNNZCAJEJUSFNT-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 24.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.91
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+) (CID 167401673) is 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+) is Cc1cccc(C)c1-c1ccnc(-n2c3[c-]c(Sc4[c-]c(N5CN(c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt+2].

What is the InChIKey of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is XNNZCAJEJUSFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4S.Pt/c1-30-12-10-13-31(2)44(30)32-24-25-45-43(26-32)48-39-19-7-6-18-37(39)38-23-22-36(28-42(38)48)49-35-17-11-16-34(27-35)47-29-46(33-14-4-3-5-15-33)40-20-8-9-21-41(40)47;/h3-26H,29H2,1-2H3;/q-2;+2.

What are the key properties of 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+)?

9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 843.91 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-(3-phenyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]sulfanyl-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 167401673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).