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

C105H91N13O2+4 — CID 159275577

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-(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
SMILESCOc1cc(-c2nc3cc4ccccc4cc3n[n+]2C)c(C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(N(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(Oc2ccccc2)c2ccccc12
InChIInChI=1S/C29H22N3O.C27H26N3.C25H23N4.C24H20N3O/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;1-16-19-11-7-8-12-20(19)24(28(2)3)15-21(16)25-26-22-13-17-9-5-6-10-18(17)14-23(22)27-29(25)4;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/h3-18H,1-2H3;6-16H,1-5H3;5-15H,1-4H3;4-14H,1-3H3/q4*+1
InChIKeyMSCOVPLZNFZWLJ-UHFFFAOYSA-N
MW1566.97 g/mol
LogP22.11
Rot. Bonds8

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-(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

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 (PubChem CID 159275577) has the molecular formula C105H91N13O2+4 and a molecular weight of 1566.97 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-(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.

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-(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
PubChem CID159275577
Molecular FormulaC105H91N13O2+4
Molecular Weight1566.97 g/mol
Exact Mass1565.74
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-(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
SMILESCOc1cc(-c2nc3cc4ccccc4cc3n[n+]2C)c(C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(N(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(Oc2ccccc2)c2ccccc12
InChIInChI=1S/C29H22N3O.C27H26N3.C25H23N4.C24H20N3O/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;1-16-19-11-7-8-12-20(19)24(28(2)3)15-21(16)25-26-22-13-17-9-5-6-10-18(17)14-23(22)27-29(25)4;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/h3-18H,1-2H3;6-16H,1-5H3;5-15H,1-4H3;4-14H,1-3H3/q4*+1
InChIKeyMSCOVPLZNFZWLJ-UHFFFAOYSA-N
XLogP22.11
TPSA140.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.97
LogP ≤ 522.11
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-(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 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
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-(4-Tert-butyl-1-methylnaphthalen-2-yl)-3-methylbenzo[g]quinazolin-3-ium;2-(4-methoxy-1-methylnaphthalen-2-yl)-3-methylbenzo[g]quinazolin-3-ium;3-methyl-2-(2-methylnaphthalen-1-yl)benzo[g]quinazolin-3-ium;3-methyl-7-(trifluoromethyl)-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium
CID 162205197
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
11-[4-[2-[2-(2-Hexyldecoxy)naphthalen-1-yl]-1-(2-hexyldecyl)-10-phenylphenanthro[9,10-d]imidazol-5-yl]phenyl]-3-(2-octoxyphenyl)-6-(4-phenylphenyl)phenanthro[9,10-b]pyrazine
CID 57667652
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
11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 147152639
4-Spiro[fluorene-9,9'-xanthene]-4'-yl-11-[4-(6-spiro[fluorene-9,9'-xanthene]-4'-ylpyridazin-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(13),9,11,15,17,19-decaene
CID 155476488

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-(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?
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-(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) 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-(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.
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-(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?
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-(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 is COc1cc(-c2nc3cc4ccccc4cc3n[n+]2C)c(C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(N(C)C)c2ccccc12.Cc1c(-c2nc3cc4ccccc4cc3n[n+]2C)cc(Oc2ccccc2)c2ccccc12.
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-(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?
The InChIKey is MSCOVPLZNFZWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N3O.C27H26N3.C25H23N4.C24H20N3O/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;1-16-19-11-7-8-12-20(19)24(28(2)3)15-21(16)25-26-22-13-17-9-5-6-10-18(17)14-23(22)27-29(25)4;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/h3-18H,1-2H3;6-16H,1-5H3;5-15H,1-4H3;4-14H,1-3H3/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-(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?
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 has a molecular weight of 1566.97 g/mol, XLogP of 22.11, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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-(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 is sourced from PubChem (CID 159275577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).