2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine

C39H37N3O — CID 156668434

IUPAC2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c2oc3nc(C(C)(C)C)ccc3c12
InChIInChI=1S/C39H37N3O/c1-24-17-19-28(35-34(24)27-20-22-33(39(5,6)7)41-37(27)43-35)36-40-30-15-11-12-16-32(30)42(36)31-21-18-26(23-29(31)38(2,3)4)25-13-9-8-10-14-25/h8-23H,1-7H3
InChIKeyVWFRYNWHBUYCDL-UHFFFAOYSA-N
MW563.75 g/mol
LogP10.56
Rot. Bonds3

About 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine

2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 156668434) has the molecular formula C39H37N3O and a molecular weight of 563.75 g/mol. Its IUPAC name is 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID156668434
Molecular FormulaC39H37N3O
Molecular Weight563.75 g/mol
Exact Mass563.29
IUPAC Name2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c2oc3nc(C(C)(C)C)ccc3c12
InChIInChI=1S/C39H37N3O/c1-24-17-19-28(35-34(24)27-20-22-33(39(5,6)7)41-37(27)43-35)36-40-30-15-11-12-16-32(30)42(36)31-21-18-26(23-29(31)38(2,3)4)25-13-9-8-10-14-25/h8-23H,1-7H3
InChIKeyVWFRYNWHBUYCDL-UHFFFAOYSA-N
XLogP10.56
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 156668354
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-2,5-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 156671586
3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyldibenzofuran-4-yl)imidazo[4,5-c]pyridine
CID 156657222
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 156670369
8-(1-benzylbenzimidazol-2-yl)-2-tert-butyl-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 156669050
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 156668870
2-tert-butyl-5-methyl-8-[1-(2,4,6-trimethylphenyl)benzo[e]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156668881
8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine
CID 156669728
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trifluoromethyl)-[1]benzofuro[2,3-b]pyridine
CID 156669597
5-methyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156669036
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
CID 166499090

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine (CID 156668434) is 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc(-c2nc3ccccc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c2oc3nc(C(C)(C)C)ccc3c12.
What is the InChIKey of 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is VWFRYNWHBUYCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O/c1-24-17-19-28(35-34(24)27-20-22-33(39(5,6)7)41-37(27)43-35)36-40-30-15-11-12-16-32(30)42(36)31-21-18-26(23-29(31)38(2,3)4)25-13-9-8-10-14-25/h8-23H,1-7H3.
What are the key properties of 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine?
2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 563.75 g/mol, XLogP of 10.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156668434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).