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

C103H86N12O2+4 — CID 159796546

IUPAC3-(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
SMILESCOc1cc(-c2nc3cc4ccccc4cc3n[n+]2C)c(C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(Oc2ccccc2)c2ccccc12.Cc1ccc2ccccc2c1-c1nc2cc3ccccc3cc2n[n+]1C
InChIInChI=1S/C29H22N3O.C27H26N3.C24H20N3O.C23H18N3/c1-19-23-14-8-9-15-24(23)28(33-22-12-4-3-5-13-22)18-25(19)29-30-26-16-20-10-6-7-11-21(20)17-27(26)31-32(29)2;1-17-20-12-8-9-13-21(20)23(27(2,3)4)16-22(17)26-28-24-14-18-10-6-7-11-19(18)15-25(24)29-30(26)5;1-15-18-10-6-7-11-19(18)23(28-3)14-20(15)24-25-21-12-16-8-4-5-9-17(16)13-22(21)26-27(24)2;1-15-11-12-16-7-5-6-10-19(16)22(15)23-24-20-13-17-8-3-4-9-18(17)14-21(20)25-26(23)2/h3-18H,1-2H3;6-16H,1-5H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1
InChIKeyPUXFMUGHTPAEMM-UHFFFAOYSA-N
MW1523.90 g/mol
LogP22.04
Rot. Bonds7

About 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

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 (PubChem CID 159796546) has the molecular formula C103H86N12O2+4 and a molecular weight of 1523.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID159796546
Molecular FormulaC103H86N12O2+4
Molecular Weight1523.90 g/mol
Exact Mass1522.70
IUPAC Name3-(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
SMILESCOc1cc(-c2nc3cc4ccccc4cc3n[n+]2C)c(C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(Oc2ccccc2)c2ccccc12.Cc1ccc2ccccc2c1-c1nc2cc3ccccc3cc2n[n+]1C
InChIInChI=1S/C29H22N3O.C27H26N3.C24H20N3O.C23H18N3/c1-19-23-14-8-9-15-24(23)28(33-22-12-4-3-5-13-22)18-25(19)29-30-26-16-20-10-6-7-11-21(20)17-27(26)31-32(29)2;1-17-20-12-8-9-13-21(20)23(27(2,3)4)16-22(17)26-28-24-14-18-10-6-7-11-19(18)15-25(24)29-30(26)5;1-15-18-10-6-7-11-19(18)23(28-3)14-20(15)24-25-21-12-16-8-4-5-9-17(16)13-22(21)26-27(24)2;1-15-11-12-16-7-5-6-10-19(16)22(15)23-24-20-13-17-8-3-4-9-18(17)14-21(20)25-26(23)2/h3-18H,1-2H3;6-16H,1-5H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1
InChIKeyPUXFMUGHTPAEMM-UHFFFAOYSA-N
XLogP22.04
TPSA137.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001523.90
LogP ≤ 522.04
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-(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 with MolForge

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Related Compounds

2-[3,5-Bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-7-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]-5-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-phenyl-6-(trifluoromethyl)quinoxaline
CID 156149763
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
2,7-Bis(4-hexylphenyl)-4,9-diphenylpyrido[2,3-g]quinoline;2-[3,5-bis[3-phenyl-6-(trifluoromethyl)quinoxalin-2-yl]phenyl]-6-methyl-3-phenylquinoxaline;3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;2-[4-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160073676
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;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
6-(3,4-dihydro-2H-chromen-2-yl)-8-(3,4-dihydroquinolin-2-yl)-4-quinazolin-2-yl-7-quinolin-2-yl-5-quinoxalin-2-ylcinnoline
CID 53654478
4-(3-Spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-18-[4-[6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyridazin-3-yl]naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 146343152
4-Phenyl-2-[4-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]quinazoline;3-phenyl-6-[4-(9-phenylxanthen-9-yl)phenyl]pyridazine;2-phenyl-8-[4-(9-phenylxanthen-9-yl)phenyl]quinoline;2-[4-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline
CID 157491166
7-(4-Cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline;7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)quinoxaline;2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-7-[2-phenyl-6-(4-phenylphenyl)-1,2-dihydropyridin-4-yl]quinoxaline
CID 157542807
9-[4-[3-(3-Isocyanophenyl)phenyl]phenyl]-9-phenylxanthene;3-phenyl-6-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]pyridazine;4-phenyl-2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]quinazoline;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline
CID 157706852

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nc3cc4ccccc4cc3n[n+]2C)c(C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(Oc2ccccc2)c2ccccc12.Cc1ccc2ccccc2c1-c1nc2cc3ccccc3cc2n[n+]1C.
What is the InChIKey of 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?
The InChIKey is PUXFMUGHTPAEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N3O.C27H26N3.C24H20N3O.C23H18N3/c1-19-23-14-8-9-15-24(23)28(33-22-12-4-3-5-13-22)18-25(19)29-30-26-16-20-10-6-7-11-21(20)17-27(26)31-32(29)2;1-17-20-12-8-9-13-21(20)23(27(2,3)4)16-22(17)26-28-24-14-18-10-6-7-11-19(18)15-25(24)29-30(26)5;1-15-18-10-6-7-11-19(18)23(28-3)14-20(15)24-25-21-12-16-8-4-5-9-17(16)13-22(21)26-27(24)2;1-15-11-12-16-7-5-6-10-19(16)22(15)23-24-20-13-17-8-3-4-9-18(17)14-21(20)25-26(23)2/h3-18H,1-2H3;6-16H,1-5H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1.
What are the key properties of 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?
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 has a molecular weight of 1523.90 g/mol, XLogP of 22.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159796546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).