3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane

C65H67N5+2 — CID 176846940

IUPAC3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2c(-c3ccccc3)n(C)c(-c3c(C)c(C)c(-c4n(C)c(-c5ccc(-c6ccc(C7(c8ccc(C)cc8)CN8CCC7CC8)cc6)cc5)c(-c5ccccc5)[n+]4C)c(C)c3C)[n+]2C)cc1
InChIInChI=1S/C65H67N5/c1-42-21-25-52(26-22-42)61-59(50-17-13-11-14-18-50)66(7)63(68(61)9)57-44(3)46(5)58(47(6)45(57)4)64-67(8)60(51-19-15-12-16-20-51)62(69(64)10)53-29-27-48(28-30-53)49-31-35-55(36-32-49)65(54-33-23-43(2)24-34-54)41-70-39-37-56(65)38-40-70/h11-36,56H,37-41H2,1-10H3/q+2
InChIKeyYATHYAMNSMIYJS-UHFFFAOYSA-N
MW918.29 g/mol
LogP13.54
Rot. Bonds9

About 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane

3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane (PubChem CID 176846940) has the molecular formula C65H67N5+2 and a molecular weight of 918.29 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane
PubChem CID176846940
Molecular FormulaC65H67N5+2
Molecular Weight918.29 g/mol
Exact Mass917.54
IUPAC Name3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2c(-c3ccccc3)n(C)c(-c3c(C)c(C)c(-c4n(C)c(-c5ccc(-c6ccc(C7(c8ccc(C)cc8)CN8CCC7CC8)cc6)cc5)c(-c5ccccc5)[n+]4C)c(C)c3C)[n+]2C)cc1
InChIInChI=1S/C65H67N5/c1-42-21-25-52(26-22-42)61-59(50-17-13-11-14-18-50)66(7)63(68(61)9)57-44(3)46(5)58(47(6)45(57)4)64-67(8)60(51-19-15-12-16-20-51)62(69(64)10)53-29-27-48(28-30-53)49-31-35-55(36-32-49)65(54-33-23-43(2)24-34-54)41-70-39-37-56(65)38-40-70/h11-36,56H,37-41H2,1-10H3/q+2
InChIKeyYATHYAMNSMIYJS-UHFFFAOYSA-N
XLogP13.54
TPSA20.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.29
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

2-(3-fluorophenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium
CID 102583025
2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide
CID 159346788
1,2-dimethyl-4-(4-phenylphenyl)-2-azabicyclo[2.2.2]octane
CID 137421914
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
2,5-bis(4-methylphenyl)-1,3,4-triphenylpyrrole
CID 166512378
2-(4-methylphenyl)-1,3-diphenylisoindole
CID 66688273
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one
CID 139836729
1-(2,2-diphenylcyclobutyl)-4-methylbenzene
CID 175322057
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane (CID 176846940) is 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane is Cc1ccc(-c2c(-c3ccccc3)n(C)c(-c3c(C)c(C)c(-c4n(C)c(-c5ccc(-c6ccc(C7(c8ccc(C)cc8)CN8CCC7CC8)cc6)cc5)c(-c5ccccc5)[n+]4C)c(C)c3C)[n+]2C)cc1.
What is the InChIKey of 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is YATHYAMNSMIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67N5/c1-42-21-25-52(26-22-42)61-59(50-17-13-11-14-18-50)66(7)63(68(61)9)57-44(3)46(5)58(47(6)45(57)4)64-67(8)60(51-19-15-12-16-20-51)62(69(64)10)53-29-27-48(28-30-53)49-31-35-55(36-32-49)65(54-33-23-43(2)24-34-54)41-70-39-37-56(65)38-40-70/h11-36,56H,37-41H2,1-10H3/q+2.
What are the key properties of 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane?
3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 918.29 g/mol, XLogP of 13.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[1,3-dimethyl-4-(4-methylphenyl)-5-phenylimidazol-3-ium-2-yl]-2,3,5,6-tetramethylphenyl]-1,3-dimethyl-5-phenylimidazol-1-ium-4-yl]phenyl]phenyl]-3-(4-methylphenyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 176846940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).