7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol

C51H47F3N4O — CID 177293742

About 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol

7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol (PubChem CID 177293742) has the molecular formula C51H47F3N4O and a molecular weight of 788.96 g/mol. Its IUPAC name is 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol.

Molecular Properties

• Compound Name: 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol
• PubChem CID: 177293742
• Molecular Formula: C51H47F3N4O
• Molecular Weight: 788.96 g/mol
• Exact Mass: 788.37
• IUPAC Name: 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3cccnc3c2O)nc2c(-c3cc(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)C)c3)cc(CC(F)(F)F)cc21
• InChI: InChI=1S/C51H47F3N4O/c1-30(2)39-16-11-17-40(31(3)4)47(39)58-44-24-32(29-51(52,53)54)23-42(46(44)57-49(58)41-19-18-34-15-12-21-56-45(34)48(41)59)36-25-37(27-38(26-36)50(5,6)7)43-28-35(20-22-55-43)33-13-9-8-10-14-33/h8-28,30-31,59H,29H2,1-7H3
• InChIKey: OOCQOGUGODEISR-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.96
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol?

The IUPAC name of 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol (CID 177293742) is 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol.

What is the SMILES notation for 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol?

The canonical SMILES for 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3cccnc3c2O)nc2c(-c3cc(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)C)c3)cc(CC(F)(F)F)cc21.

What is the InChIKey of 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol?

The InChIKey is OOCQOGUGODEISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47F3N4O/c1-30(2)39-16-11-17-40(31(3)4)47(39)58-44-24-32(29-51(52,53)54)23-42(46(44)57-49(58)41-19-18-34-15-12-21-56-45(34)48(41)59)36-25-37(27-38(26-36)50(5,6)7)43-28-35(20-22-55-43)33-13-9-8-10-14-33/h8-28,30-31,59H,29H2,1-7H3.

What are the key properties of 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol?

7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol has a molecular weight of 788.96 g/mol, XLogP of 13.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]-6-(2,2,2-trifluoroethyl)benzimidazol-2-yl]quinolin-8-ol is sourced from PubChem (CID 177293742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).