1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole

C39H36N2O — CID 156658516

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole
SMILES[2H]C(C)(C)c1cc(-c2ccccc2)cc(C([2H])(C)C)c1-n1c(-c2cccc3c2oc2cc(C)c(C)cc23)nc2ccccc21
InChIInChI=1S/C39H36N2O/c1-23(2)31-21-28(27-13-8-7-9-14-27)22-32(24(3)4)37(31)41-35-18-11-10-17-34(35)40-39(41)30-16-12-15-29-33-19-25(5)26(6)20-36(33)42-38(29)30/h7-24H,1-6H3/i23D,24D
InChIKeyKQPWDWQKWCXLDP-JOZDILNBSA-N
MW550.74 g/mol
LogP11.12
Rot. Bonds5

About 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole

1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole (PubChem CID 156658516) 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-(7,8-dimethyldibenzofuran-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole
PubChem CID156658516
Molecular FormulaC39H36N2O
Molecular Weight550.74 g/mol
Exact Mass550.30
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole
SMILES[2H]C(C)(C)c1cc(-c2ccccc2)cc(C([2H])(C)C)c1-n1c(-c2cccc3c2oc2cc(C)c(C)cc23)nc2ccccc21
InChIInChI=1S/C39H36N2O/c1-23(2)31-21-28(27-13-8-7-9-14-27)22-32(24(3)4)37(31)41-35-18-11-10-17-34(35)40-39(41)30-16-12-15-29-33-19-25(5)26(6)20-36(33)42-38(29)30/h7-24H,1-6H3/i23D,24D
InChIKeyKQPWDWQKWCXLDP-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-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole
CID 168799242
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
CID 166499090
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 168844931
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole
CID 168844888
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
CID 176823023
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176751448
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 176752076
2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 171461671

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole (CID 156658516) is 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole is [2H]C(C)(C)c1cc(-c2ccccc2)cc(C([2H])(C)C)c1-n1c(-c2cccc3c2oc2cc(C)c(C)cc23)nc2ccccc21.
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole?
The InChIKey is KQPWDWQKWCXLDP-JOZDILNBSA-N. The full InChI is InChI=1S/C39H36N2O/c1-23(2)31-21-28(27-13-8-7-9-14-27)22-32(24(3)4)37(31)41-35-18-11-10-17-34(35)40-39(41)30-16-12-15-29-33-19-25(5)26(6)20-36(33)42-38(29)30/h7-24H,1-6H3/i23D,24D.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole?
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-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-(7,8-dimethyldibenzofuran-4-yl)benzimidazole is sourced from PubChem (CID 156658516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).