3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium

C90H71F3N12OS2+4 — CID 160754593

IUPAC3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium
SMILESCOc1ccc(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(-c2cccs2)c2ccccc12.Cc1ccc(-c2cccs2)cc1-c1nc2cc3ccccc3cc2n[n+]1C.Cc1ccccc1-c1nc2cc3ccc(C(F)(F)F)cc3cc2n[n+]1C
InChIInChI=1S/C27H20N3S.C23H18N3S.C20H15F3N3.C20H18N3O/c1-17-20-10-5-6-11-21(20)23(26-12-7-13-31-26)16-22(17)27-28-24-14-18-8-3-4-9-19(18)15-25(24)29-30(27)2;1-15-9-10-18(22-8-5-11-27-22)12-19(15)23-24-20-13-16-6-3-4-7-17(16)14-21(20)25-26(23)2;1-12-5-3-4-6-16(12)19-24-17-10-13-7-8-15(20(21,22)23)9-14(13)11-18(17)25-26(19)2;1-13-8-9-16(24-3)12-17(13)20-21-18-10-14-6-4-5-7-15(14)11-19(18)22-23(20)2/h3-16H,1-2H3;3-14H,1-2H3;3-11H,1-2H3;4-12H,1-3H3/q4*+1
InChIKeyYMDSSVDCBIHBTJ-UHFFFAOYSA-N
MW1457.77 g/mol
LogP19.97
Rot. Bonds7

About 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium

3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium (PubChem CID 160754593) has the molecular formula C90H71F3N12OS2+4 and a molecular weight of 1457.77 g/mol. Its IUPAC name is 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium.

Molecular Properties

Compound Name3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium
PubChem CID160754593
Molecular FormulaC90H71F3N12OS2+4
Molecular Weight1457.77 g/mol
Exact Mass1456.52
IUPAC Name3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium
SMILESCOc1ccc(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(-c2cccs2)c2ccccc12.Cc1ccc(-c2cccs2)cc1-c1nc2cc3ccccc3cc2n[n+]1C.Cc1ccccc1-c1nc2cc3ccc(C(F)(F)F)cc3cc2n[n+]1C
InChIInChI=1S/C27H20N3S.C23H18N3S.C20H15F3N3.C20H18N3O/c1-17-20-10-5-6-11-21(20)23(26-12-7-13-31-26)16-22(17)27-28-24-14-18-8-3-4-9-19(18)15-25(24)29-30(27)2;1-15-9-10-18(22-8-5-11-27-22)12-19(15)23-24-20-13-16-6-3-4-7-17(16)14-21(20)25-26(23)2;1-12-5-3-4-6-16(12)19-24-17-10-13-7-8-15(20(21,22)23)9-14(13)11-18(17)25-26(19)2;1-13-8-9-16(24-3)12-17(13)20-21-18-10-14-6-4-5-7-15(14)11-19(18)22-23(20)2/h3-16H,1-2H3;3-14H,1-2H3;3-11H,1-2H3;4-12H,1-3H3/q4*+1
InChIKeyYMDSSVDCBIHBTJ-UHFFFAOYSA-N
XLogP19.97
TPSA127.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.77
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium with MolForge

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Related Compounds

3-(3,5-Dimethoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylnaphthalen-1-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium
CID 158693345
3-(3,5-Dimethoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium
CID 160680955
3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g][1,2,4]benzotriazin-2-ium-3-yl)naphthalen-1-amine
CID 160769703
2,5-dimethyl-1-phenyl-4-(2-phenylthiophen-3-yl)imidazole;2-[3-(4-fluorophenyl)naphthalen-2-yl]pyridine;2-[2-(2-isocyanophenyl)phenyl]-3-methylpyridine;2-[3-(4-methoxyphenyl)naphthalen-2-yl]pyridine;2-[3-(4-methylphenyl)naphthalen-2-yl]pyridine;3-methyl-2-[2-(4-phenylphenyl)phenyl]pyridine;10-naphthalen-2-ylbenzo[h]quinoline;4-naphthalen-1-yl-N-naphthalen-2-yl-N-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-amine;2-(2,3,4,5,6-pentapyridin-2-ylphenyl)pyridine;2-(2-pyridin-2-ylphenyl)pyridine
CID 158623887
3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;3-(4-methoxy-1-methylnaphthalen-2-yl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-phenoxynaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;N,N,4-trimethyl-3-(2-methylbenzo[g][1,2,4]benzotriazin-2-ium-3-yl)naphthalen-1-amine
CID 159275577
3-(4-Tert-butyl-1-methylnaphthalen-2-yl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;3-(4-methoxy-1-methylnaphthalen-2-yl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylnaphthalen-1-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-phenoxynaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium
CID 159796546

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium?
The IUPAC name of 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium (CID 160754593) is 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium.
What is the SMILES notation for 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium?
The canonical SMILES for 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium is COc1ccc(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(-c2cccs2)c2ccccc12.Cc1ccc(-c2cccs2)cc1-c1nc2cc3ccccc3cc2n[n+]1C.Cc1ccccc1-c1nc2cc3ccc(C(F)(F)F)cc3cc2n[n+]1C.
What is the InChIKey of 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium?
The InChIKey is YMDSSVDCBIHBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N3S.C23H18N3S.C20H15F3N3.C20H18N3O/c1-17-20-10-5-6-11-21(20)23(26-12-7-13-31-26)16-22(17)27-28-24-14-18-8-3-4-9-19(18)15-25(24)29-30(27)2;1-15-9-10-18(22-8-5-11-27-22)12-19(15)23-24-20-13-16-6-3-4-7-17(16)14-21(20)25-26(23)2;1-12-5-3-4-6-16(12)19-24-17-10-13-7-8-15(20(21,22)23)9-14(13)11-18(17)25-26(19)2;1-13-8-9-16(24-3)12-17(13)20-21-18-10-14-6-4-5-7-15(14)11-19(18)22-23(20)2/h3-16H,1-2H3;3-14H,1-2H3;3-11H,1-2H3;4-12H,1-3H3/q4*+1.
What are the key properties of 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium?
3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium has a molecular weight of 1457.77 g/mol, XLogP of 19.97, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methylphenyl)-8-(trifluoromethyl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(1-methyl-4-thiophen-2-ylnaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium;2-methyl-3-(2-methyl-5-thiophen-2-ylphenyl)benzo[g][1,2,4]benzotriazin-2-ium is sourced from PubChem (CID 160754593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).