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

C83H75F3N12O2+4 — CID 160680955

IUPAC3-(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
SMILESCOc1cc(OC)c(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc4ccc(C(F)(F)F)cc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1ccccc1-c1nc2cc3ccccc3cc2n[n+]1C
InChIInChI=1S/C22H19F3N3.C21H20N3O2.C21H20N3.C19H16N3/c1-12-7-13(2)14(3)18(8-12)21-26-19-10-15-5-6-17(22(23,24)25)9-16(15)11-20(19)27-28(21)4;1-13-17(11-16(25-3)12-20(13)26-4)21-22-18-9-14-7-5-6-8-15(14)10-19(18)23-24(21)2;1-13-9-14(2)15(3)18(10-13)21-22-19-11-16-7-5-6-8-17(16)12-20(19)23-24(21)4;1-13-7-3-6-10-16(13)19-20-17-11-14-8-4-5-9-15(14)12-18(17)21-22(19)2/h5-11H,1-4H3;5-12H,1-4H3;5-12H,1-4H3;3-12H,1-2H3/q4*+1
InChIKeyDTJWHICJGNRSSW-UHFFFAOYSA-N
MW1329.59 g/mol
LogP16.60
Rot. Bonds6

About 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

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 (PubChem CID 160680955) has the molecular formula C83H75F3N12O2+4 and a molecular weight of 1329.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID160680955
Molecular FormulaC83H75F3N12O2+4
Molecular Weight1329.59 g/mol
Exact Mass1328.61
IUPAC Name3-(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
SMILESCOc1cc(OC)c(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc4ccc(C(F)(F)F)cc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1ccccc1-c1nc2cc3ccccc3cc2n[n+]1C
InChIInChI=1S/C22H19F3N3.C21H20N3O2.C21H20N3.C19H16N3/c1-12-7-13(2)14(3)18(8-12)21-26-19-10-15-5-6-17(22(23,24)25)9-16(15)11-20(19)27-28(21)4;1-13-17(11-16(25-3)12-20(13)26-4)21-22-18-9-14-7-5-6-8-15(14)10-19(18)23-24(21)2;1-13-9-14(2)15(3)18(10-13)21-22-19-11-16-7-5-6-8-17(16)12-20(19)23-24(21)4;1-13-7-3-6-10-16(13)19-20-17-11-14-8-4-5-9-15(14)12-18(17)21-22(19)2/h5-11H,1-4H3;5-12H,1-4H3;5-12H,1-4H3;3-12H,1-2H3/q4*+1
InChIKeyDTJWHICJGNRSSW-UHFFFAOYSA-N
XLogP16.60
TPSA137.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.59
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(3,5-Dimethoxy-2-methylphenyl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylphenyl)benzo[g]quinazolin-3-ium;1-methyl-2-(2-methylphenyl)-7-(trifluoromethyl)benzo[g]quinazolin-1-ium;3-methyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium
CID 158313754
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-(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
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
2,9-Bis[5,6-bis(3-methoxyphenyl)-1,2,4-triazin-3-yl]-1,10-phenanthroline
CID 139229467
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
3-Tert-butylcinnoline;7-tert-butyl-6-fluoroquinoline;1-tert-butylisoquinoline;3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butyl-1-methoxynaphthalene;4-tert-butyl-6-methylquinazoline;6-tert-butyl-2-methylquinoxaline;1-tert-butylnaphthalene;4-tert-butyl-1,6-naphthyridine;4-tert-butyl-1,7-naphthyridine;5-tert-butyl-1,6-naphthyridine;8-tert-butyl-1,6-naphthyridine;4-tert-butylquinazoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;bis(7-tert-butylquinoline);8-tert-butylquinoline;2-tert-butylquinoxaline
CID 160917331
N-(4-butylphenyl)-7-(3,5-dimethoxyphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;bis(7-(3,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine);7-(3,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;7-(3,5-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine;7-(3,5-dimethoxyphenyl)-5-methyl-N-(3-methylphenyl)-1,2,4-benzotriazin-3-amine
CID 160939986
3-Tert-butylcinnoline;6-tert-butylcinnoline;6-tert-butyl-7-fluoroquinoxaline;1-tert-butylisoquinoline;3-tert-butylisoquinoline;7-tert-butyl-1-methoxynaphthalene;4-tert-butyl-6-methylquinazoline;6-tert-butyl-2-methylquinoxaline;1-tert-butylnaphthalene;4-tert-butyl-1,6-naphthyridine;4-tert-butyl-1,7-naphthyridine;5-tert-butyl-1,6-naphthyridine;4-tert-butylquinazoline;7-tert-butylquinazoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;bis(8-tert-butylquinoline);2-tert-butylquinoxaline
CID 168421956
2-Methyl-3-(1-methyl-4-phenoxynaphthalen-2-yl)benzo[g][1,2,4]benzotriazin-2-ium
CID 141694689
3-(3,5-Dimethoxy-2-methylphenyl)-2-methylbenzo[g][1,2,4]benzotriazin-2-ium
CID 141694706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc4ccc(C(F)(F)F)cc4cc3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3cc4ccccc4cc3n[n+]2C)c1.Cc1ccccc1-c1nc2cc3ccccc3cc2n[n+]1C.
What is the InChIKey of 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?
The InChIKey is DTJWHICJGNRSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N3.C21H20N3O2.C21H20N3.C19H16N3/c1-12-7-13(2)14(3)18(8-12)21-26-19-10-15-5-6-17(22(23,24)25)9-16(15)11-20(19)27-28(21)4;1-13-17(11-16(25-3)12-20(13)26-4)21-22-18-9-14-7-5-6-8-15(14)10-19(18)23-24(21)2;1-13-9-14(2)15(3)18(10-13)21-22-19-11-16-7-5-6-8-17(16)12-20(19)23-24(21)4;1-13-7-3-6-10-16(13)19-20-17-11-14-8-4-5-9-15(14)12-18(17)21-22(19)2/h5-11H,1-4H3;5-12H,1-4H3;5-12H,1-4H3;3-12H,1-2H3/q4*+1.
What are the key properties of 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?
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 has a molecular weight of 1329.59 g/mol, XLogP of 16.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160680955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).