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

C49H54N4O — CID 177110284

IUPAC4-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
SMILESCC(C)(C)c1cc(-c2cc(-c3ccncc3)cc3c(C(C)(C)C)ccnc23)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3C(C)(C)C)c1
InChIInChI=1S/C49H54N4O/c1-46(2,3)34-16-17-42(54)39(29-34)45-52-44-36(14-13-15-41(44)53(45)49(10,11)12)32-24-33(26-35(25-32)47(4,5)6)37-27-31(30-18-21-50-22-19-30)28-38-40(48(7,8)9)20-23-51-43(37)38/h13-29,54H,1-12H3
InChIKeyCIWNQXSCWXAJHJ-UHFFFAOYSA-N
MW715.00 g/mol
LogP13.00
Rot. Bonds4

About 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

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 (PubChem CID 177110284) has the molecular formula C49H54N4O and a molecular weight of 715.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID177110284
Molecular FormulaC49H54N4O
Molecular Weight715.00 g/mol
Exact Mass714.43
IUPAC Name4-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
SMILESCC(C)(C)c1cc(-c2cc(-c3ccncc3)cc3c(C(C)(C)C)ccnc23)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3C(C)(C)C)c1
InChIInChI=1S/C49H54N4O/c1-46(2,3)34-16-17-42(54)39(29-34)45-52-44-36(14-13-15-41(44)53(45)49(10,11)12)32-24-33(26-35(25-32)47(4,5)6)37-27-31(30-18-21-50-22-19-30)28-38-40(48(7,8)9)20-23-51-43(37)38/h13-29,54H,1-12H3
InChIKeyCIWNQXSCWXAJHJ-UHFFFAOYSA-N
XLogP13.00
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.00
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-tert-butyl-4-[3-(4-tert-butyl-6-pyridin-4-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110014
4-tert-butyl-2-[1-tert-butyl-4-[3-[6-(trideuteriomethyl)quinolin-8-yl]phenyl]benzimidazol-2-yl]phenol
CID 177111037
4-tert-butyl-2-[1-(2-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593341
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 176593352
2-[4-[3-tert-butyl-5-(4-tert-butyl-6-pyridin-3-ylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
CID 177110032
4-tert-butyl-2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-6-phenyl-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
CID 176593472
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(1,1-diphenylethyl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164713454
4-tert-butyl-2-[1-phenyl-4-[3-(6-phenylquinolin-8-yl)-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
CID 177110662
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-methyl-5-[4-(2-phenylpropan-2-yl)quinolin-8-yl]phenyl]-6-(2,4,6-trimethylphenyl)benzimidazol-2-yl]phenol
CID 177110437
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
2-[1-(4-tert-butylphenyl)-4-[3-(6-tert-butylquinolin-8-yl)phenyl]benzimidazol-2-yl]-4-phenylphenol
CID 177111005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2cc(-c3ccncc3)cc3c(C(C)(C)C)ccnc23)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)ccc2O)n3C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is CIWNQXSCWXAJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N4O/c1-46(2,3)34-16-17-42(54)39(29-34)45-52-44-36(14-13-15-41(44)53(45)49(10,11)12)32-24-33(26-35(25-32)47(4,5)6)37-27-31(30-18-21-50-22-19-30)28-38-40(48(7,8)9)20-23-51-43(37)38/h13-29,54H,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 715.00 g/mol, XLogP of 13.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177110284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).