2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C40H38N2O — CID 156657595

IUPAC2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILES[2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cccc12
InChIInChI=1S/C40H38N2O/c1-24(2)28-19-20-30-31-15-12-16-32(39(31)43-37(30)23-28)40-41-35-17-10-11-18-36(35)42(40)38-33(25(3)4)21-29(22-34(38)26(5)6)27-13-8-7-9-14-27/h7-26H,1-6H3/i24D
InChIKeyPSRACMFADKVIHH-CORJAIEOSA-N
MW563.76 g/mol
LogP11.63
Rot. Bonds6

About 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 156657595) has the molecular formula C40H38N2O and a molecular weight of 563.76 g/mol. Its IUPAC name is 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
PubChem CID156657595
Molecular FormulaC40H38N2O
Molecular Weight563.76 g/mol
Exact Mass563.30
IUPAC Name2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILES[2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cccc12
InChIInChI=1S/C40H38N2O/c1-24(2)28-19-20-30-31-15-12-16-32(39(31)43-37(30)23-28)40-41-35-17-10-11-18-36(35)42(40)38-33(25(3)4)21-29(22-34(38)26(5)6)27-13-8-7-9-14-27/h7-26H,1-6H3/i24D
InChIKeyPSRACMFADKVIHH-CORJAIEOSA-N
XLogP11.63
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176751448
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole
CID 156658516
2-[7-(1,1-dideuterio-2,2-dimethylpropyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156659293
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
3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
CID 171461592
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 156657595) is 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is [2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cccc12.
What is the InChIKey of 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The InChIKey is PSRACMFADKVIHH-CORJAIEOSA-N. The full InChI is InChI=1S/C40H38N2O/c1-24(2)28-19-20-30-31-15-12-16-32(39(31)43-37(30)23-28)40-41-35-17-10-11-18-36(35)42(40)38-33(25(3)4)21-29(22-34(38)26(5)6)27-13-8-7-9-14-27/h7-26H,1-6H3/i24D.
What are the key properties of 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 563.76 g/mol, XLogP of 11.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 156657595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).