2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum

C46H46N3OPt- — CID 177110645

About 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum

2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum (PubChem CID 177110645) has the molecular formula C46H46N3OPt- and a molecular weight of 851.97 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum
• PubChem CID: 177110645
• Molecular Formula: C46H46N3OPt-
• Molecular Weight: 851.97 g/mol
• Exact Mass: 851.33
• IUPAC Name: 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum
• SMILES: CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4[c-]c(-c5cc(C(C)(C)C)cc6cccnc56)cc(C(C)(C)C)c4)cccc32)cc1.[Pt]
• InChI: InChI=1S/C46H46N3O.Pt/c1-44(2,3)32-19-21-35(22-20-32)49-39-17-12-16-36(42(39)48-43(49)37-15-10-11-18-40(37)50)30-24-31(27-33(26-30)45(4,5)6)38-28-34(46(7,8)9)25-29-14-13-23-47-41(29)38;/h10-23,25-28,50H,1-9H3;/q-1
• InChIKey: XVNMPQASCPKIBK-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.97
LogP ≤ 5	11.97
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-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum?

The IUPAC name of 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum (CID 177110645) is 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum?

The canonical SMILES for 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum is CC(C)(C)c1ccc(-n2c(-c3ccccc3O)nc3c(-c4[c-]c(-c5cc(C(C)(C)C)cc6cccnc56)cc(C(C)(C)C)c4)cccc32)cc1.[Pt].

What is the InChIKey of 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum?

The InChIKey is XVNMPQASCPKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N3O.Pt/c1-44(2,3)32-19-21-35(22-20-32)49-39-17-12-16-36(42(39)48-43(49)37-15-10-11-18-40(37)50)30-24-31(27-33(26-30)45(4,5)6)38-28-34(46(7,8)9)25-29-14-13-23-47-41(29)38;/h10-23,25-28,50H,1-9H3;/q-1;.

What are the key properties of 2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum?

2-[4-[3-tert-butyl-5-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum has a molecular weight of 851.97 g/mol, XLogP of 11.97, 4 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-(6-tert-butylquinolin-8-yl)benzene-6-id-1-yl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]phenol;platinum is sourced from PubChem (CID 177110645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).