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

C45H42N3OPt- — CID 140832704

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

2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum (PubChem CID 140832704) has the molecular formula C45H42N3OPt- and a molecular weight of 835.93 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
• PubChem CID: 140832704
• Molecular Formula: C45H42N3OPt-
• Molecular Weight: 835.93 g/mol
• Exact Mass: 835.30
• IUPAC Name: 2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
• SMILES: Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(-c4ccccc4)c3)cccc21.[Pt]
• InChI: InChI=1S/C45H42N3O.Pt/c1-44(2,3)35-27-37(42(49)38(28-35)45(4,5)6)43-47-41-36(19-14-20-40(41)48(43)7)33-23-32(30-17-12-9-13-18-30)24-34(25-33)39-26-31(21-22-46-39)29-15-10-8-11-16-29;/h8-24,26-28,49H,1-7H3;/q-1
• InChIKey: HRXMMLMLDGLIOE-UHFFFAOYSA-N
• XLogP: 11.40
• 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	11.40
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-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum?

The IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum (CID 140832704) is 2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum.

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

The canonical SMILES for 2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum is Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(-c4ccccc4)c3)cccc21.[Pt].

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

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

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

2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum has a molecular weight of 835.93 g/mol, XLogP of 11.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-methyl-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum is sourced from PubChem (CID 140832704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).