3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine

C49H47N3O — CID 156669038

IUPAC3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine
SMILESCc1cc2nc(-c3cccc4c3oc3cc(C(C)C5CCCC5)ccc34)n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c2c(C)n1
InChIInChI=1S/C49H47N3O/c1-30-26-43-45(32(3)50-30)52(46-41(34-18-9-7-10-19-34)28-37(49(4,5)6)29-42(46)35-20-11-8-12-21-35)48(51-43)40-23-15-22-39-38-25-24-36(27-44(38)53-47(39)40)31(2)33-16-13-14-17-33/h7-12,15,18-29,31,33H,13-14,16-17H2,1-6H3
InChIKeyBMGQVPQKFXJYMB-UHFFFAOYSA-N
MW693.94 g/mol
LogP13.53
Rot. Bonds6

About 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine

3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine (PubChem CID 156669038) has the molecular formula C49H47N3O and a molecular weight of 693.94 g/mol. Its IUPAC name is 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine
PubChem CID156669038
Molecular FormulaC49H47N3O
Molecular Weight693.94 g/mol
Exact Mass693.37
IUPAC Name3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine
SMILESCc1cc2nc(-c3cccc4c3oc3cc(C(C)C5CCCC5)ccc34)n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c2c(C)n1
InChIInChI=1S/C49H47N3O/c1-30-26-43-45(32(3)50-30)52(46-41(34-18-9-7-10-19-34)28-37(49(4,5)6)29-42(46)35-20-11-8-12-21-35)48(51-43)40-23-15-22-39-38-25-24-36(27-44(38)53-47(39)40)31(2)33-16-13-14-17-33/h7-12,15,18-29,31,33H,13-14,16-17H2,1-6H3
InChIKeyBMGQVPQKFXJYMB-UHFFFAOYSA-N
XLogP13.53
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.94
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[3-(4-tert-butyl-2,6-diphenylphenyl)-4,6-dimethylimidazo[4,5-c]pyridin-2-yl]-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 156667463
2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]dibenzofuran-3-yl]propan-2-ol
CID 167356162
[6-(4,6-dimethyl-3-phenylimidazo[4,5-c]pyridin-2-yl)dibenzofuran-3-yl]-trimethylgermane
CID 164824338
4,6-dimethyl-2-naphtho[1,2-b][1]benzofuran-10-yl-3-phenylimidazo[4,5-c]pyridine
CID 164824756
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176751448
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
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-(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
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
2-(7-cyclohexyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176784424
1-(2,6-diphenylphenyl)-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]benzimidazole
CID 156657361

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine?
The IUPAC name of 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine (CID 156669038) is 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine.
What is the SMILES notation for 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine?
The canonical SMILES for 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine is Cc1cc2nc(-c3cccc4c3oc3cc(C(C)C5CCCC5)ccc34)n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c2c(C)n1.
What is the InChIKey of 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine?
The InChIKey is BMGQVPQKFXJYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N3O/c1-30-26-43-45(32(3)50-30)52(46-41(34-18-9-7-10-19-34)28-37(49(4,5)6)29-42(46)35-20-11-8-12-21-35)48(51-43)40-23-15-22-39-38-25-24-36(27-44(38)53-47(39)40)31(2)33-16-13-14-17-33/h7-12,15,18-29,31,33H,13-14,16-17H2,1-6H3.
What are the key properties of 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine?
3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine has a molecular weight of 693.94 g/mol, XLogP of 13.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-2,6-diphenylphenyl)-2-[7-(1-cyclopentylethyl)dibenzofuran-4-yl]-4,6-dimethylimidazo[4,5-c]pyridine is sourced from PubChem (CID 156669038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).