4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol

C61H61N3O — CID 177110437

About 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol

4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol (PubChem CID 177110437) has the molecular formula C61H61N3O and a molecular weight of 852.18 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 177110437
• Molecular Formula: C61H61N3O
• Molecular Weight: 852.18 g/mol
• Exact Mass: 851.48
• IUPAC Name: 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol
• SMILES: Cc1cc(-c2cccc3c(C(C)(C)c4ccccc4)ccnc23)cc(-c2cc(-c3c(C)cc(C)cc3C)cc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C61H61N3O/c1-37-29-39(3)55(40(4)30-37)43-34-50(42-32-38(2)31-41(33-42)48-19-16-20-49-52(27-28-62-56(48)49)61(11,12)45-17-14-13-15-18-45)57-53(35-43)64(47-24-21-44(22-25-47)59(5,6)7)58(63-57)51-36-46(60(8,9)10)23-26-54(51)65/h13-36,65H,1-12H3
• InChIKey: PVOGNOGMEAHZCE-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.18
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol (CID 177110437) is 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol is Cc1cc(-c2cccc3c(C(C)(C)c4ccccc4)ccnc23)cc(-c2cc(-c3c(C)cc(C)cc3C)cc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is PVOGNOGMEAHZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N3O/c1-37-29-39(3)55(40(4)30-37)43-34-50(42-32-38(2)31-41(33-42)48-19-16-20-49-52(27-28-62-56(48)49)61(11,12)45-17-14-13-15-18-45)57-53(35-43)64(47-24-21-44(22-25-47)59(5,6)7)58(63-57)51-36-46(60(8,9)10)23-26-54(51)65/h13-36,65H,1-12H3.

What are the key properties of 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol?

4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 852.18 g/mol, XLogP of 16.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 177110437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).