2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum

C45H42N3OPt- — CID 177093876

About 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum

2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum (PubChem CID 177093876) has the molecular formula C45H42N3OPt- and a molecular weight of 835.93 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
• PubChem CID: 177093876
• Molecular Formula: C45H42N3OPt-
• Molecular Weight: 835.93 g/mol
• Exact Mass: 835.30
• IUPAC Name: 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
• SMILES: Cc1ccnc(-c2[c-]c(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1.[Pt]
• InChI: InChI=1S/C45H42N3O.Pt/c1-29-22-23-46-38(24-29)32-25-31(26-34(27-32)45(5,6)7)35-17-13-18-40-42(35)47-43(36-16-11-12-19-41(36)49)48(40)39-21-20-33(44(2,3)4)28-37(39)30-14-9-8-10-15-30;/h8-24,26-28,49H,1-7H3;/q-1
• InChIKey: QKRCYKLBYFVVLZ-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.93
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum?

The IUPAC name of 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum (CID 177093876) is 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum?

The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum is Cc1ccnc(-c2[c-]c(-c3cccc4c3nc(-c3ccccc3O)n4-c3ccc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1.[Pt].

What is the InChIKey of 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum?

The InChIKey is QKRCYKLBYFVVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N3O.Pt/c1-29-22-23-46-38(24-29)32-25-31(26-34(27-32)45(5,6)7)35-17-13-18-40-42(35)47-43(36-16-11-12-19-41(36)49)48(40)39-21-20-33(44(2,3)4)28-37(39)30-14-9-8-10-15-30;/h8-24,26-28,49H,1-7H3;/q-1;.

What are the key properties of 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum?

2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum has a molecular weight of 835.93 g/mol, XLogP of 11.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-(4-methyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum is sourced from PubChem (CID 177093876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).