1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium

C39H35F3N4+2 — CID 102365274

IUPAC1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium
SMILESCc1cc(C)c(-[n+]2cn(-c3cc(-n4c[n+](-c5c(C)cc(C)cc5C)c5ccccc54)cc(C(F)(F)F)c3)c3ccccc32)c(C)c1
InChIInChI=1S/C39H35F3N4/c1-24-15-26(3)37(27(4)16-24)45-22-43(33-11-7-9-13-35(33)45)31-19-30(39(40,41)42)20-32(21-31)44-23-46(36-14-10-8-12-34(36)44)38-28(5)17-25(2)18-29(38)6/h7-23H,1-6H3/q+2
InChIKeyGUHHOROLVCXRRC-UHFFFAOYSA-N
MW616.73 g/mol
LogP9.00
Rot. Bonds4

About 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium

1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium (PubChem CID 102365274) has the molecular formula C39H35F3N4+2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium
PubChem CID102365274
Molecular FormulaC39H35F3N4+2
Molecular Weight616.73 g/mol
Exact Mass616.28
IUPAC Name1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium
SMILESCc1cc(C)c(-[n+]2cn(-c3cc(-n4c[n+](-c5c(C)cc(C)cc5C)c5ccccc54)cc(C(F)(F)F)c3)c3ccccc32)c(C)c1
InChIInChI=1S/C39H35F3N4/c1-24-15-26(3)37(27(4)16-24)45-22-43(33-11-7-9-13-35(33)45)31-19-30(39(40,41)42)20-32(21-31)44-23-46(36-14-10-8-12-34(36)44)38-28(5)17-25(2)18-29(38)6/h7-23H,1-6H3/q+2
InChIKeyGUHHOROLVCXRRC-UHFFFAOYSA-N
XLogP9.00
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride
CID 139240229
1,3-diphenylbenzimidazol-3-ium tetrafluoroborate
CID 87327223
1-[3-(benzimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzimidazole
CID 58978587
[3-methyl-5-(trifluoromethyl)phenyl]-diphenylphosphane
CID 19764736
1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
CID 102307018
1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 132571997
1-methyl-3-phenyl-5-(trifluoromethyl)benzene
CID 46315073
2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide
CID 121364258
9-[2-[3-methyl-5-(trifluoromethyl)phenyl]-4-pyridinyl]carbazole
CID 58401260
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
dichloromethane;1-ethyl-3-methylbenzimidazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139177679
1-[3-(2,4,6-trimethylphenyl)phenyl]-3-[9-[3-[3-(2,4,6-trimethylphenyl)phenyl]benzimidazol-1-ium-1-yl]fluoren-9-yl]benzimidazol-3-ium
CID 164703672

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium?
The IUPAC name of 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium (CID 102365274) is 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium.
What is the SMILES notation for 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium?
The canonical SMILES for 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium is Cc1cc(C)c(-[n+]2cn(-c3cc(-n4c[n+](-c5c(C)cc(C)cc5C)c5ccccc54)cc(C(F)(F)F)c3)c3ccccc32)c(C)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium?
The InChIKey is GUHHOROLVCXRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N4/c1-24-15-26(3)37(27(4)16-24)45-22-43(33-11-7-9-13-35(33)45)31-19-30(39(40,41)42)20-32(21-31)44-23-46(36-14-10-8-12-34(36)44)38-28(5)17-25(2)18-29(38)6/h7-23H,1-6H3/q+2.
What are the key properties of 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium?
1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium has a molecular weight of 616.73 g/mol, XLogP of 9.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-5-[3-(2,4,6-trimethylphenyl)benzimidazol-3-ium-1-yl]phenyl]-3-(2,4,6-trimethylphenyl)benzimidazol-3-ium is sourced from PubChem (CID 102365274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).