1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole

C39H36N2O — CID 166499090

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
SMILES[2H]C(C)(C)c1cc(-c2ccccc2)cc(C([2H])(C)C)c1-n1c(-c2ccc(C)c3c2oc2cc(C)ccc23)nc2ccccc21
InChIInChI=1S/C39H36N2O/c1-23(2)31-21-28(27-12-8-7-9-13-27)22-32(24(3)4)37(31)41-34-15-11-10-14-33(34)40-39(41)30-19-17-26(6)36-29-18-16-25(5)20-35(29)42-38(30)36/h7-24H,1-6H3/i23D,24D
InChIKeyFCHAWWYQRKWDRY-JOZDILNBSA-N
MW550.74 g/mol
LogP11.12
Rot. Bonds5

About 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole

1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole (PubChem CID 166499090) has the molecular formula C39H36N2O and a molecular weight of 550.74 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
PubChem CID166499090
Molecular FormulaC39H36N2O
Molecular Weight550.74 g/mol
Exact Mass550.30
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
SMILES[2H]C(C)(C)c1cc(-c2ccccc2)cc(C([2H])(C)C)c1-n1c(-c2ccc(C)c3c2oc2cc(C)ccc23)nc2ccccc21
InChIInChI=1S/C39H36N2O/c1-23(2)31-21-28(27-12-8-7-9-13-27)22-32(24(3)4)37(31)41-34-15-11-10-14-33(34)40-39(41)30-19-17-26(6)36-29-18-16-25(5)20-35(29)42-38(30)36/h7-24H,1-6H3/i23D,24D
InChIKeyFCHAWWYQRKWDRY-JOZDILNBSA-N
XLogP11.12
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
2-(1,7-dimethyldibenzofuran-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine
CID 156657144
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole
CID 156658516
1,3,5-trimethyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 156667608
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 169299441
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
1,5-dimethyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 156669552
2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 159199965
5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 171426320
2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176724376
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole (CID 166499090) is 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole is [2H]C(C)(C)c1cc(-c2ccccc2)cc(C([2H])(C)C)c1-n1c(-c2ccc(C)c3c2oc2cc(C)ccc23)nc2ccccc21.
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole?
The InChIKey is FCHAWWYQRKWDRY-JOZDILNBSA-N. The full InChI is InChI=1S/C39H36N2O/c1-23(2)31-21-28(27-12-8-7-9-13-27)22-32(24(3)4)37(31)41-34-15-11-10-14-33(34)40-39(41)30-19-17-26(6)36-29-18-16-25(5)20-35(29)42-38(30)36/h7-24H,1-6H3/i23D,24D.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole?
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole has a molecular weight of 550.74 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole is sourced from PubChem (CID 166499090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).