4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium

C99H97F3N12+6 — CID 159529945

IUPAC4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
SMILESCCCn1c[n+](C)c(-c2ccccc2C)n1.Cc1c[n+](C)c2c(n1)c1ccccc1c1cccc(C)c12.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccc2ccccc2c1-c1cccc[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12
InChIInChI=1S/C19H17N2.C18H15N2.C17H16N.C16H13F3N2.C16H16N2.C13H18N3/c1-12-7-6-10-15-14-8-4-5-9-16(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;1-13-10-11-14-7-3-4-8-15(14)17(13)16-9-5-6-12-18(16)2;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)3;1-4-9-16-10-15(3)13(14-16)12-8-6-5-7-11(12)2/h4-11H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;3-9H,1-2H3;4-10H,1-3H3;5-8,10H,4,9H2,1-3H3/q3*+1;;;+1/p+2
InChIKeyOMMCCYFBJXRQTE-UHFFFAOYSA-P
MW1511.94 g/mol
LogP20.65
Rot. Bonds6

About 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium

4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium (PubChem CID 159529945) has the molecular formula C99H97F3N12+6 and a molecular weight of 1511.94 g/mol. Its IUPAC name is 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium.

Molecular Properties

Compound Name4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
PubChem CID159529945
Molecular FormulaC99H97F3N12+6
Molecular Weight1511.94 g/mol
Exact Mass1510.79
IUPAC Name4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
SMILESCCCn1c[n+](C)c(-c2ccccc2C)n1.Cc1c[n+](C)c2c(n1)c1ccccc1c1cccc(C)c12.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccc2ccccc2c1-c1cccc[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12
InChIInChI=1S/C19H17N2.C18H15N2.C17H16N.C16H13F3N2.C16H16N2.C13H18N3/c1-12-7-6-10-15-14-8-4-5-9-16(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;1-13-10-11-14-7-3-4-8-15(14)17(13)16-9-5-6-12-18(16)2;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)3;1-4-9-16-10-15(3)13(14-16)12-8-6-5-7-11(12)2/h4-11H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;3-9H,1-2H3;4-10H,1-3H3;5-8,10H,4,9H2,1-3H3/q3*+1;;;+1/p+2
InChIKeyOMMCCYFBJXRQTE-UHFFFAOYSA-P
XLogP20.65
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001511.94
LogP ≤ 520.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium with MolForge

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Related Compounds

6-methyl-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11168481
4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
CID 134372959
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471730
6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1H-benzoimidazole
CID 10052528
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836648
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
CID 134362532
4-[6-[2-(difluoromethyl)pyridin-4-yl]-2-methyl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-5,8-difluoroquinoline
CID 134362717
5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
CID 134372828
5,8-difluoro-4-[2-methyl-6-(6-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
CID 134372830
5,8-difluoro-4-[2-methyl-6-(2-methyl-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
CID 134372844
5,8-difluoro-4-[2-methyl-6-pyridin-4-yl-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
CID 134372848

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
The IUPAC name of 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium (CID 159529945) is 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium.
What is the SMILES notation for 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
The canonical SMILES for 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium is CCCn1c[n+](C)c(-c2ccccc2C)n1.Cc1c[n+](C)c2c(n1)c1ccccc1c1cccc(C)c12.Cc1cc(C(F)(F)F)ccc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccc2ccccc2c1-c1cccc[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.
What is the InChIKey of 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
The InChIKey is OMMCCYFBJXRQTE-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H17N2.C18H15N2.C17H16N.C16H13F3N2.C16H16N2.C13H18N3/c1-12-7-6-10-15-14-8-4-5-9-16(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;1-13-10-11-14-7-3-4-8-15(14)17(13)16-9-5-6-12-18(16)2;1-10-9-11(16(17,18)19)7-8-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)3;1-4-9-16-10-15(3)13(14-16)12-8-6-5-7-11(12)2/h4-11H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;3-9H,1-2H3;4-10H,1-3H3;5-8,10H,4,9H2,1-3H3/q3*+1;;;+1/p+2.
What are the key properties of 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium has a molecular weight of 1511.94 g/mol, XLogP of 20.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylphenanthro[9,10-b]pyrazin-4-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium is sourced from PubChem (CID 159529945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).