2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum

C50H46N3OPt- — CID 177110974

About 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum (PubChem CID 177110974) has the molecular formula C50H46N3OPt- and a molecular weight of 900.02 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum
• PubChem CID: 177110974
• Molecular Formula: C50H46N3OPt-
• Molecular Weight: 900.02 g/mol
• Exact Mass: 899.33
• IUPAC Name: 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum
• SMILES: Cc1cccc(C)c1-c1ccc(O)c(-c2nc3c(-c4[c-]c(-c5cc(C(C)(C)C)cc6cccnc56)ccc4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1.[Pt]
• InChI: InChI=1S/C50H46N3O.Pt/c1-31-13-9-14-32(2)45(31)35-20-25-44(54)42(29-35)48-52-47-40(18-11-19-43(47)53(48)39-23-21-37(22-24-39)49(3,4)5)33-15-10-16-34(27-33)41-30-38(50(6,7)8)28-36-17-12-26-51-46(36)41;/h9-26,28-30,54H,1-8H3;/q-1
• InChIKey: ONTPXTXQQZTVIS-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.02
LogP ≤ 5	12.96
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-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum?

The IUPAC name of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum (CID 177110974) is 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum.

What is the SMILES notation for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum?

The canonical SMILES for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum is Cc1cccc(C)c1-c1ccc(O)c(-c2nc3c(-c4[c-]c(-c5cc(C(C)(C)C)cc6cccnc56)ccc4)cccc3n2-c2ccc(C(C)(C)C)cc2)c1.[Pt].

What is the InChIKey of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum?

The InChIKey is ONTPXTXQQZTVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N3O.Pt/c1-31-13-9-14-32(2)45(31)35-20-25-44(54)42(29-35)48-52-47-40(18-11-19-43(47)53(48)39-23-21-37(22-24-39)49(3,4)5)33-15-10-16-34(27-33)41-30-38(50(6,7)8)28-36-17-12-26-51-46(36)41;/h9-26,28-30,54H,1-8H3;/q-1;.

What are the key properties of 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum?

2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum has a molecular weight of 900.02 g/mol, XLogP of 12.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol;platinum is sourced from PubChem (CID 177110974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).