1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium

C91H81F6N10+5 — CID 161472468

IUPAC1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
SMILESCc1c[n+](C)c2c(n1)c1ccccc1c1cccc(C)c12.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C22H21N2.C19H17N2.C18H15N2.2C16H13F3N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-12-7-6-10-15-14-8-4-5-9-16(14)18-19(17(12)15)21(3)11-13(2)20-18;1-12-6-5-9-14-13-7-3-4-8-15(13)17-18(16(12)14)20(2)11-10-19-17;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2/h3-15H,16H2,1-2H3;4-11H,1-3H3;3-11H,1-2H3;2*3-9H,1-2H3/q3*+1;;/p+2
InChIKeyBHJOMKNJQSMTHG-UHFFFAOYSA-P
MW1428.71 g/mol
LogP20.12
Rot. Bonds5

About 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium

1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium (PubChem CID 161472468) has the molecular formula C91H81F6N10+5 and a molecular weight of 1428.71 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
PubChem CID161472468
Molecular FormulaC91H81F6N10+5
Molecular Weight1428.71 g/mol
Exact Mass1427.65
IUPAC Name1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
SMILESCc1c[n+](C)c2c(n1)c1ccccc1c1cccc(C)c12.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C22H21N2.C19H17N2.C18H15N2.2C16H13F3N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-12-7-6-10-15-14-8-4-5-9-16(14)18-19(17(12)15)21(3)11-13(2)20-18;1-12-6-5-9-14-13-7-3-4-8-15(13)17-18(16(12)14)20(2)11-10-19-17;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2/h3-15H,16H2,1-2H3;4-11H,1-3H3;3-11H,1-2H3;2*3-9H,1-2H3/q3*+1;;/p+2
InChIKeyBHJOMKNJQSMTHG-UHFFFAOYSA-P
XLogP20.12
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001428.71
LogP ≤ 520.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
The IUPAC name of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium (CID 161472468) is 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium.
What is the SMILES notation for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
The canonical SMILES for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium is Cc1c[n+](C)c2c(n1)c1ccccc1c1cccc(C)c12.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1-c1n(Cc2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
The InChIKey is BHJOMKNJQSMTHG-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H21N2.C19H17N2.C18H15N2.2C16H13F3N2/c1-17-10-6-7-13-19(17)22-23(2)20-14-8-9-15-21(20)24(22)16-18-11-4-3-5-12-18;1-12-7-6-10-15-14-8-4-5-9-16(14)18-19(17(12)15)21(3)11-13(2)20-18;1-12-6-5-9-14-13-7-3-4-8-15(13)17-18(16(12)14)20(2)11-10-19-17;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2/h3-15H,16H2,1-2H3;4-11H,1-3H3;3-11H,1-2H3;2*3-9H,1-2H3/q3*+1;;/p+2.
What are the key properties of 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium has a molecular weight of 1428.71 g/mol, XLogP of 20.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium is sourced from PubChem (CID 161472468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).