3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine

C38H35N3O — CID 166498993

IUPAC3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccncc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)(C)C)c2oc3ccccc3c12
InChIInChI=1S/C38H35N3O/c1-23(2)29-20-26(25-12-8-7-9-13-25)21-30(38(4,5)6)35(29)41-32-22-39-19-18-31(32)40-37(41)28-17-16-24(3)34-27-14-10-11-15-33(27)42-36(28)34/h7-23H,1-6H3/i3D3
InChIKeyXNVAQLKNFUMFFJ-HPRDVNIFSA-N
MW552.74 g/mol
LogP10.38
Rot. Bonds5

About 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine

3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine (PubChem CID 166498993) has the molecular formula C38H35N3O and a molecular weight of 552.74 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine
PubChem CID166498993
Molecular FormulaC38H35N3O
Molecular Weight552.74 g/mol
Exact Mass552.30
IUPAC Name3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2nc3ccncc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)(C)C)c2oc3ccccc3c12
InChIInChI=1S/C38H35N3O/c1-23(2)29-20-26(25-12-8-7-9-13-25)21-30(38(4,5)6)35(29)41-32-22-39-19-18-31(32)40-37(41)28-17-16-24(3)34-27-14-10-11-15-33(27)42-36(28)34/h7-23H,1-6H3/i3D3
InChIKeyXNVAQLKNFUMFFJ-HPRDVNIFSA-N
XLogP10.38
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,7-dimethyldibenzofuran-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine
CID 156657144
3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyldibenzofuran-4-yl)imidazo[4,5-c]pyridine
CID 156657222
3-phenyl-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine
CID 156658601
6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-5,20-dioxa-7-azapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
CID 177270905
2-dibenzofuran-2-yl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine
CID 156657325
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-5,12-bis(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 176817370
2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176724376
2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
CID 177303045
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 176823726
6-tert-butyl-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624322

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine?
The IUPAC name of 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine (CID 166498993) is 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine?
The canonical SMILES for 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine is [2H]C([2H])([2H])c1ccc(-c2nc3ccncc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)(C)C)c2oc3ccccc3c12.
What is the InChIKey of 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine?
The InChIKey is XNVAQLKNFUMFFJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C38H35N3O/c1-23(2)29-20-26(25-12-8-7-9-13-25)21-30(38(4,5)6)35(29)41-32-22-39-19-18-31(32)40-37(41)28-17-16-24(3)34-27-14-10-11-15-33(27)42-36(28)34/h7-23H,1-6H3/i3D3.
What are the key properties of 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine?
3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine has a molecular weight of 552.74 g/mol, XLogP of 10.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-phenyl-6-propan-2-ylphenyl)-2-[1-(trideuteriomethyl)dibenzofuran-4-yl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 166498993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).