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

C96H98F3N11O+6 — CID 158177869

IUPAC4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-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.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc2ccccc2c1-c1cccc[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1C1=[N+](C)C(C)(C)CO1
InChIInChI=1S/C19H17N2.C18H15N2.C17H16N.C16H13F3N2.C13H18N3.C13H18NO/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;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-4-9-16-10-15(3)13(14-16)12-8-6-5-7-11(12)2;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12/h4-11H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;3-9H,1-2H3;5-8,10H,4,9H2,1-3H3;5-8H,9H2,1-4H3/q3*+1;;2*+1/p+1
InChIKeyHIBSQCKOGGUQRJ-UHFFFAOYSA-O
MW1478.91 g/mol
LogP19.57
Rot. Bonds6

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

4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium (PubChem CID 158177869) has the molecular formula C96H98F3N11O+6 and a molecular weight of 1478.91 g/mol. Its IUPAC name is 4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium.

Molecular Properties

Compound Name4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
PubChem CID158177869
Molecular FormulaC96H98F3N11O+6
Molecular Weight1478.91 g/mol
Exact Mass1477.79
IUPAC Name4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-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.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc2ccccc2c1-c1cccc[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1C1=[N+](C)C(C)(C)CO1
InChIInChI=1S/C19H17N2.C18H15N2.C17H16N.C16H13F3N2.C13H18N3.C13H18NO/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;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-4-9-16-10-15(3)13(14-16)12-8-6-5-7-11(12)2;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12/h4-11H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;3-9H,1-2H3;5-8,10H,4,9H2,1-3H3;5-8H,9H2,1-4H3/q3*+1;;2*+1/p+1
InChIKeyHIBSQCKOGGUQRJ-UHFFFAOYSA-O
XLogP19.57
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.91
LogP ≤ 519.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium with MolForge

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Related Compounds

8-(3,4-difluoro-2-methylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 136626665
8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 136626675
8-(4-fluoro-2-methylphenyl)-2-[5-(2-methyl-4-pyridinyl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 136626690
2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-8-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 136627206
7-(difluoromethoxymethyl)-9-fluoro-8-[1-(2-methoxyethyl)indol-4-yl]-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
CID 153394832
4,5-dimethylphenanthro[9,10-b]pyrazin-4-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;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
CID 157633879
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
7-(8aH-chromen-2-yl)-2-(9H-carbazol-1-yl)-6-phthalazin-1-yl-4-quinazolin-2-yl-3-quinoxalin-2-ylphenanthridine
CID 91597033
4-[2-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methoxy]ethyl]morpholine
CID 135497867
4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine
CID 136657545
2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;4-methyl-3-(2-methylphenyl)-1-propyl-1,2,4-triazol-4-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium
CID 159567531
bis(1,4-dimethyl-3,5-di(propan-2-yl)pyrazole);bis(1,3-dimethyl-2,5-di(propan-2-yl)pyrrole);4,6-di(propan-2-yl)-1H-benzimidazole;1,3-di(propan-2-yl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine;4,6-di(propan-2-yl)-1H-indene;5,7-di(propan-2-yl)-1H-indole;5,7-di(propan-2-yl)-3H-indole;bis(1,3-di(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine);7-methyl-6,8-di(propan-2-yl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine;1-methyl-3,5-di(propan-2-yl)pyrazole;bis(2-methyl-1,3-di(propan-2-yl)-5,6,7,8-tetrahydroindolizine)
CID 160457059

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-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;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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium (CID 158177869) is 4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-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;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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-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;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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-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.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc2ccccc2c1-c1cccc[n+]1C.Cc1cccc2c3ccccc3c3ncc[n+](C)c3c12.Cc1ccccc1C1=[N+](C)C(C)(C)CO1.
What is the InChIKey of 4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
The InChIKey is HIBSQCKOGGUQRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N2.C18H15N2.C17H16N.C16H13F3N2.C13H18N3.C13H18NO/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;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-4-9-16-10-15(3)13(14-16)12-8-6-5-7-11(12)2;1-10-7-5-6-8-11(10)12-14(4)13(2,3)9-15-12/h4-11H,1-3H3;3-11H,1-2H3;3-12H,1-2H3;3-9H,1-2H3;5-8,10H,4,9H2,1-3H3;5-8H,9H2,1-4H3/q3*+1;;2*+1/p+1.
What are the key properties of 4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium?
4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium has a molecular weight of 1478.91 g/mol, XLogP of 19.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylphenanthro[9,10-b]pyrazin-4-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-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium;1,3,12-trimethylphenanthro[9,10-b]pyrazin-1-ium is sourced from PubChem (CID 158177869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).