8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine

C39H32N4O2 — CID 171051808

IUPAC8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4ncc(-c5ccccc5)o4)ccc23)nc2ccccc21
InChIInChI=1S/C39H32N4O2/c1-23(2)26-14-10-15-27(24(3)4)35(26)43-33-19-9-8-18-31(33)41-37(43)30-17-11-16-28-29-20-21-32(42-38(29)45-36(28)30)39-40-22-34(44-39)25-12-6-5-7-13-25/h5-24H,1-4H3/i23D,24D
InChIKeySXEHJWQAQMXYEV-JOZDILNBSA-N
MW590.72 g/mol
LogP10.56
Rot. Bonds6

About 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine

8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 171051808) has the molecular formula C39H32N4O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID171051808
Molecular FormulaC39H32N4O2
Molecular Weight590.72 g/mol
Exact Mass590.27
IUPAC Name8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4ncc(-c5ccccc5)o4)ccc23)nc2ccccc21
InChIInChI=1S/C39H32N4O2/c1-23(2)26-14-10-15-27(24(3)4)35(26)43-33-19-9-8-18-31(33)41-37(43)30-17-11-16-28-29-20-21-32(42-38(29)45-36(28)30)39-40-22-34(44-39)25-12-6-5-7-13-25/h5-24H,1-4H3/i23D,24D
InChIKeySXEHJWQAQMXYEV-JOZDILNBSA-N
XLogP10.56
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

4-[8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile
CID 171051864
2-phenyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156670300
4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile
CID 171051825
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021274
2-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156668460
8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 170520961
8-(1-methylbenzimidazol-2-yl)-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 156670394
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-phenanthro[1,2-b][1]benzofuran-10-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 156659584
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176751448
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 171051808) is 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2cccc3c2oc2nc(-c4ncc(-c5ccccc5)o4)ccc23)nc2ccccc21.
What is the InChIKey of 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is SXEHJWQAQMXYEV-JOZDILNBSA-N. The full InChI is InChI=1S/C39H32N4O2/c1-23(2)26-14-10-15-27(24(3)4)35(26)43-33-19-9-8-18-31(33)41-37(43)30-17-11-16-28-29-20-21-32(42-38(29)45-36(28)30)39-40-22-34(44-39)25-12-6-5-7-13-25/h5-24H,1-4H3/i23D,24D.
What are the key properties of 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine?
8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 590.72 g/mol, XLogP of 10.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 171051808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).