4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol

C37H37N3O — CID 177111037

IUPAC4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1cc(-c2cccc(-c3cccc4c3nc(-c3cc(C(C)(C)C)ccc3O)n4C(C)(C)C)c2)c2ncccc2c1
InChIInChI=1S/C37H37N3O/c1-23-19-26-13-10-18-38-33(26)29(20-23)25-12-8-11-24(21-25)28-14-9-15-31-34(28)39-35(40(31)37(5,6)7)30-22-27(36(2,3)4)16-17-32(30)41/h8-22,41H,1-7H3/i1D3
InChIKeyGGEFPKIZNQOMJS-FIBGUPNXSA-N
MW542.74 g/mol
LogP9.65
Rot. Bonds4

About 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol

4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 177111037) has the molecular formula C37H37N3O and a molecular weight of 542.74 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol
PubChem CID177111037
Molecular FormulaC37H37N3O
Molecular Weight542.74 g/mol
Exact Mass542.31
IUPAC Name4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1cc(-c2cccc(-c3cccc4c3nc(-c3cc(C(C)(C)C)ccc3O)n4C(C)(C)C)c2)c2ncccc2c1
InChIInChI=1S/C37H37N3O/c1-23-19-26-13-10-18-38-33(26)29(20-23)25-12-8-11-24(21-25)28-14-9-15-31-34(28)39-35(40(31)37(5,6)7)30-22-27(36(2,3)4)16-17-32(30)41/h8-22,41H,1-7H3/i1D3
InChIKeyGGEFPKIZNQOMJS-FIBGUPNXSA-N
XLogP9.65
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-[1-methyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 177110679
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol
CID 177111005
2-[1-(4-tert-butylphenyl)-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110848
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-propan-2-ylphenol
CID 177110028
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-(2,6-dimethylphenyl)phenol
CID 177110975
4-tert-butyl-2-[1-tert-butyl-4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]benzimidazol-2-yl]phenol
CID 177110284
4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
CID 177110662
4-tert-butyl-2-[1-tert-butyl-4-[3-(6-tert-butyl-3-methylquinolin-8-yl)benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 177110516
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-6-methylphenol
CID 177110668
4-tert-butyl-2-[4-[3-(6-tert-butylquinolin-8-yl)benzene-2-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum
CID 177110751
2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)phenyl]-1-(4-tert-butylphenyl)benzimidazol-2-yl]-4-methylphenol
CID 177110929
4-tert-butyl-2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)-5-(2,6-dimethylphenyl)phenyl]-6-(2,6-dimethylphenyl)benzimidazol-2-yl]phenol
CID 177109874

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol (CID 177111037) is 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2cccc(-c3cccc4c3nc(-c3cc(C(C)(C)C)ccc3O)n4C(C)(C)C)c2)c2ncccc2c1.
What is the InChIKey of 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol?
The InChIKey is GGEFPKIZNQOMJS-FIBGUPNXSA-N. The full InChI is InChI=1S/C37H37N3O/c1-23-19-26-13-10-18-38-33(26)29(20-23)25-12-8-11-24(21-25)28-14-9-15-31-34(28)39-35(40(31)37(5,6)7)30-22-27(36(2,3)4)16-17-32(30)41/h8-22,41H,1-7H3/i1D3.
What are the key properties of 4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol?
4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 542.74 g/mol, XLogP of 9.65, 4 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-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177111037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).