8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine

C41H39N3O — CID 156669728

IUPAC8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2nc(-c3cccc4c3oc3nc(CC5CCCC5)ccc34)n(-c3ccc(-c4ccccc4)cc3C(C)(C)C)c2c1
InChIInChI=1S/C41H39N3O/c1-26-17-21-35-37(23-26)44(36-22-18-29(25-34(36)41(2,3)4)28-13-6-5-7-14-28)39(43-35)33-16-10-15-31-32-20-19-30(24-27-11-8-9-12-27)42-40(32)45-38(31)33/h5-7,10,13-23,25,27H,8-9,11-12,24H2,1-4H3
InChIKeySAONOVUHTVRYBF-UHFFFAOYSA-N
MW589.78 g/mol
LogP10.99
Rot. Bonds5

About 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine

8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 156669728) has the molecular formula C41H39N3O and a molecular weight of 589.78 g/mol. Its IUPAC name is 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID156669728
Molecular FormulaC41H39N3O
Molecular Weight589.78 g/mol
Exact Mass589.31
IUPAC Name8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2nc(-c3cccc4c3oc3nc(CC5CCCC5)ccc34)n(-c3ccc(-c4ccccc4)cc3C(C)(C)C)c2c1
InChIInChI=1S/C41H39N3O/c1-26-17-21-35-37(23-26)44(36-22-18-29(25-34(36)41(2,3)4)28-13-6-5-7-14-28)39(43-35)33-16-10-15-31-32-20-19-30(24-27-11-8-9-12-27)42-40(32)45-38(31)33/h5-7,10,13-23,25,27H,8-9,11-12,24H2,1-4H3
InChIKeySAONOVUHTVRYBF-UHFFFAOYSA-N
XLogP10.99
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[1-(2-tert-butyl-4-phenylphenyl)benzo[e]benzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine
CID 156667612
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-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-(2,6-dimethylphenyl)-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 156668354
8-[1-(2-tert-butyl-4-phenylphenyl)-7-methylimidazo[4,5-f]quinolin-2-yl]-2-(cyclopentylmethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium
CID 156671601
8-[1-(2-tert-butyl-4-phenylphenyl)-8-methylimidazo[4,5-h]quinolin-2-yl]-2-(cyclopentylmethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[6-(2,6-dimethyl-4H-pyridin-4-id-3-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
CID 166499221
2-tert-butyl-8-[1-(4-phenylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-(cyclopentylmethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(2,2-dimethylpropyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[(2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(2-methylpropyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium);tetrakis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane)
CID 161212088
1-cyclopentyl-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 170531806
3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyldibenzofuran-4-yl)imidazo[4,5-c]pyridine
CID 156657222
2-tert-butyl-8-[8-methyl-1-(4-phenylphenyl)imidazo[4,5-h]quinolin-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156668442
2-phenyl-8-[1-(4-phenylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156668098
2-phenyl-8-[1-(2-phenylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156670352
2-phenyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156670300

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine (CID 156669728) is 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2nc(-c3cccc4c3oc3nc(CC5CCCC5)ccc34)n(-c3ccc(-c4ccccc4)cc3C(C)(C)C)c2c1.
What is the InChIKey of 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is SAONOVUHTVRYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O/c1-26-17-21-35-37(23-26)44(36-22-18-29(25-34(36)41(2,3)4)28-13-6-5-7-14-28)39(43-35)33-16-10-15-31-32-20-19-30(24-27-11-8-9-12-27)42-40(32)45-38(31)33/h5-7,10,13-23,25,27H,8-9,11-12,24H2,1-4H3.
What are the key properties of 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine?
8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 589.78 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-tert-butyl-4-phenylphenyl)-6-methylbenzimidazol-2-yl]-2-(cyclopentylmethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 156669728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).