3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine

C50H47F3N7O+ — CID 123481460

IUPAC3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine
SMILESCc1cc(C)cc(N2c3cc(OC(F)(F)F)ccc3N(c3cc(-[n+]4ccc(-c5c(C)cc(N6c7nccnc7N(c7ccccc7C)C6C)cc5C)cc4)ccc3C)C2C)c1
InChIInChI=1S/C50H47F3N7O/c1-30-23-31(2)25-40(24-30)57-36(7)59(44-16-15-42(29-46(44)57)61-50(51,52)53)45-28-39(14-13-33(45)4)56-21-17-38(18-22-56)47-34(5)26-41(27-35(47)6)58-37(8)60(43-12-10-9-11-32(43)3)49-48(58)54-19-20-55-49/h9-29,36-37H,1-8H3/q+1
InChIKeyUSQRXEUWAADCOR-UHFFFAOYSA-N
MW818.97 g/mol
LogP12.44
Rot. Bonds7

About 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine

3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine (PubChem CID 123481460) has the molecular formula C50H47F3N7O+ and a molecular weight of 818.97 g/mol. Its IUPAC name is 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine.

Molecular Properties

Compound Name3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine
PubChem CID123481460
Molecular FormulaC50H47F3N7O+
Molecular Weight818.97 g/mol
Exact Mass818.38
IUPAC Name3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine
SMILESCc1cc(C)cc(N2c3cc(OC(F)(F)F)ccc3N(c3cc(-[n+]4ccc(-c5c(C)cc(N6c7nccnc7N(c7ccccc7C)C6C)cc5C)cc4)ccc3C)C2C)c1
InChIInChI=1S/C50H47F3N7O/c1-30-23-31(2)25-40(24-30)57-36(7)59(44-16-15-42(29-46(44)57)61-50(51,52)53)45-28-39(14-13-33(45)4)56-21-17-38(18-22-56)47-34(5)26-41(27-35(47)6)58-37(8)60(43-12-10-9-11-32(43)3)49-48(58)54-19-20-55-49/h9-29,36-37H,1-8H3/q+1
InChIKeyUSQRXEUWAADCOR-UHFFFAOYSA-N
XLogP12.44
TPSA51.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.97
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine with MolForge

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Related Compounds

1-methyl-N-(3-pyridin-4-ylphenyl)-5-[[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
CID 22040365
1-methyl-N-(3-pyridin-4-ylphenyl)-5-[2-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 135714865
3-(3,5-dimethylphenyl)-2-methyl-1-(2-methylphenyl)-5-(trifluoromethoxy)-2H-benzimidazole;3-(3,5-dimethyl-4-pyridin-4-ylphenyl)-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;ethane;(3Z)-penta-1,3-diene
CID 144782601
6-(2-aminopyridin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methylbenzimidazol-2-amine
CID 151686101
6-[(2-amino-4-pyridinyl)oxy]-1-methyl-N-[4-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 157041999
5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2-methylphenyl)methyl]pyrazin-2-amine;5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]-N-[(2-methylpyridin-3-yl)methyl]pyrazin-2-amine
CID 157100471
1-(5-bromopyrazin-2-yl)-5-methoxy-2-(trifluoromethyl)benzimidazole;(2-methylphenyl)methanamine;N-[(2-methylphenyl)methyl]-5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine
CID 157793520
N-cyclohexyl-4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]pyrimidin-2-amine;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158134996
6-[(2-amino-4-pyridinyl)oxy]-N-[3-(1,1-difluoroethyl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1-methylbenzimidazol-2-amine
CID 165080983
9-(4-Tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-(3-fluorophenyl)carbazole
CID 168082632
2-[3-(Benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(trifluoromethyl)carbazole
CID 168082750
9-(4-Tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-6-fluorocarbazole
CID 168082858

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine?
The IUPAC name of 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine (CID 123481460) is 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine.
What is the SMILES notation for 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine?
The canonical SMILES for 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine is Cc1cc(C)cc(N2c3cc(OC(F)(F)F)ccc3N(c3cc(-[n+]4ccc(-c5c(C)cc(N6c7nccnc7N(c7ccccc7C)C6C)cc5C)cc4)ccc3C)C2C)c1.
What is the InChIKey of 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine?
The InChIKey is USQRXEUWAADCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47F3N7O/c1-30-23-31(2)25-40(24-30)57-36(7)59(44-16-15-42(29-46(44)57)61-50(51,52)53)45-28-39(14-13-33(45)4)56-21-17-38(18-22-56)47-34(5)26-41(27-35(47)6)58-37(8)60(43-12-10-9-11-32(43)3)49-48(58)54-19-20-55-49/h9-29,36-37H,1-8H3/q+1.
What are the key properties of 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine?
3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine has a molecular weight of 818.97 g/mol, XLogP of 12.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine is sourced from PubChem (CID 123481460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).