3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine

C62H67N3O — CID 176645812

IUPAC3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine
SMILESCC(C)c1cc(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5cccc6c5oc5cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ncc56)nc5ccccc54)c(C(C)C)c3)cc2)cc(C(C)C)c1
InChIInChI=1S/C62H67N3O/c1-36(2)42-26-43(37(3)4)28-44(27-42)40-22-24-41(25-23-40)45-31-51(38(5)6)58(52(32-45)39(7)8)65-56-21-16-15-20-54(56)64-60(65)50-19-17-18-49-53-35-63-55(34-57(53)66-59(49)50)46-29-47(61(9,10)11)33-48(30-46)62(12,13)14/h15-39H,1-14H3
InChIKeyJGYNZUQVZDZXEX-UHFFFAOYSA-N
MW870.24 g/mol
LogP18.08
Rot. Bonds9

About 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine

3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 176645812) has the molecular formula C62H67N3O and a molecular weight of 870.24 g/mol. Its IUPAC name is 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine
PubChem CID176645812
Molecular FormulaC62H67N3O
Molecular Weight870.24 g/mol
Exact Mass869.53
IUPAC Name3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine
SMILESCC(C)c1cc(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5cccc6c5oc5cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ncc56)nc5ccccc54)c(C(C)C)c3)cc2)cc(C(C)C)c1
InChIInChI=1S/C62H67N3O/c1-36(2)42-26-43(37(3)4)28-44(27-42)40-22-24-41(25-23-40)45-31-51(38(5)6)58(52(32-45)39(7)8)65-56-21-16-15-20-54(56)64-60(65)50-19-17-18-49-53-35-63-55(34-57(53)66-59(49)50)46-29-47(61(9,10)11)33-48(30-46)62(12,13)14/h15-39H,1-14H3
InChIKeyJGYNZUQVZDZXEX-UHFFFAOYSA-N
XLogP18.08
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.24
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 176646015
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
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-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 176752045
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-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021274
2-[7-(1,1-dideuterio-2,2-dimethylpropyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156659293
2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]dibenzofuran-3-yl]propan-2-ol
CID 167356162
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine (CID 176645812) is 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine is CC(C)c1cc(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5cccc6c5oc5cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ncc56)nc5ccccc54)c(C(C)C)c3)cc2)cc(C(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine?
The InChIKey is JGYNZUQVZDZXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67N3O/c1-36(2)42-26-43(37(3)4)28-44(27-42)40-22-24-41(25-23-40)45-31-51(38(5)6)58(52(32-45)39(7)8)65-56-21-16-15-20-54(56)64-60(65)50-19-17-18-49-53-35-63-55(34-57(53)66-59(49)50)46-29-47(61(9,10)11)33-48(30-46)62(12,13)14/h15-39H,1-14H3.
What are the key properties of 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine?
3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 870.24 g/mol, XLogP of 18.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butylphenyl)-6-[1-[4-[4-[3,5-di(propan-2-yl)phenyl]phenyl]-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 176645812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).