8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine

C49H41N3O — CID 156668870

IUPAC8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cccc(C)c1-c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)ccc(C)c12
InChIInChI=1S/C49H41N3O/c1-30-16-15-17-31(2)43(30)41-27-26-36-44-32(3)24-25-37(46(44)53-48(36)51-41)47-50-40-22-13-14-23-42(40)52(47)45-38(33-18-9-7-10-19-33)28-35(49(4,5)6)29-39(45)34-20-11-8-12-21-34/h7-29H,1-6H3
InChIKeyCRJVGITXFRYTOQ-UHFFFAOYSA-N
MW687.89 g/mol
LogP13.21
Rot. Bonds5

About 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine

8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 156668870) has the molecular formula C49H41N3O and a molecular weight of 687.89 g/mol. Its IUPAC name is 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID156668870
Molecular FormulaC49H41N3O
Molecular Weight687.89 g/mol
Exact Mass687.32
IUPAC Name8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cccc(C)c1-c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)ccc(C)c12
InChIInChI=1S/C49H41N3O/c1-30-16-15-17-31(2)43(30)41-27-26-36-44-32(3)24-25-37(46(44)53-48(36)51-41)47-50-40-22-13-14-23-42(40)52(47)45-38(33-18-9-7-10-19-33)28-35(49(4,5)6)29-39(45)34-20-11-8-12-21-34/h7-29H,1-6H3
InChIKeyCRJVGITXFRYTOQ-UHFFFAOYSA-N
XLogP13.21
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 513.21
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
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-5-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 156670369
2-(2,6-dimethylphenyl)-5-methyl-8-[6-methyl-3-(10-propan-2-ylphenanthren-9-yl)imidazo[4,5-c]pyridin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156667515
2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 156668434
8-[1-(4-tert-butylphenyl)-8-methylimidazo[4,5-h]quinolin-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 156670671
2-phenyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156670300
8-[3-(4-tert-butyl-2,6-diphenylphenyl)-4,6-dimethylimidazo[4,5-c]pyridin-2-yl]-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 156667463
8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 176646015
5-methyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156669036
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]dibenzofuran-3-yl]propan-2-ol
CID 167356162

Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 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) is 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine is Cc1cccc(C)c1-c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)ccc(C)c12.
What is the InChIKey of 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is CRJVGITXFRYTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N3O/c1-30-16-15-17-31(2)43(30)41-27-26-36-44-32(3)24-25-37(46(44)53-48(36)51-41)47-50-40-22-13-14-23-42(40)52(47)45-38(33-18-9-7-10-19-33)28-35(49(4,5)6)29-39(45)34-20-11-8-12-21-34/h7-29H,1-6H3.
What are the key properties of 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine?
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 687.89 g/mol, XLogP of 13.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156668870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).