2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium

C98H99F3N18+4 — CID 161017572

IUPAC2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium
SMILESCc1c(-c2nc3nc4ccccc4nc3c(C)[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3nc4ccccc4nc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3nccnc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1nc2nc(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c(C)c2nc1C(F)(F)F
InChIInChI=1S/C27H27N4.C25H26F3N4.C25H24N5.C21H22N5/c1-16-18-11-7-8-12-19(18)21(27(3,4)5)15-20(16)26-30-25-24(17(2)31(26)6)28-22-13-9-10-14-23(22)29-25;1-13-16-10-8-9-11-17(16)19(24(4,5)6)12-18(13)23-31-22-20(15(3)32(23)7)30-21(14(2)29-22)25(26,27)28;1-15-16-10-6-7-11-17(16)19(25(2,3)4)14-18(15)24-28-22-23(29-30(24)5)27-21-13-9-8-12-20(21)26-22;1-13-14-8-6-7-9-15(14)17(21(2,3)4)12-16(13)20-24-18-19(25-26(20)5)23-11-10-22-18/h7-15H,1-6H3;8-12H,1-7H3;6-14H,1-5H3;6-12H,1-5H3/q4*+1
InChIKeyLXPCMSLSXAZMIA-UHFFFAOYSA-N
MW1585.99 g/mol
LogP20.14
Rot. Bonds4

About 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium

2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium (PubChem CID 161017572) has the molecular formula C98H99F3N18+4 and a molecular weight of 1585.99 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium
PubChem CID161017572
Molecular FormulaC98H99F3N18+4
Molecular Weight1585.99 g/mol
Exact Mass1584.82
IUPAC Name2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium
SMILESCc1c(-c2nc3nc4ccccc4nc3c(C)[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3nc4ccccc4nc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3nccnc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1nc2nc(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c(C)c2nc1C(F)(F)F
InChIInChI=1S/C27H27N4.C25H26F3N4.C25H24N5.C21H22N5/c1-16-18-11-7-8-12-19(18)21(27(3,4)5)15-20(16)26-30-25-24(17(2)31(26)6)28-22-13-9-10-14-23(22)29-25;1-13-16-10-8-9-11-17(16)19(24(4,5)6)12-18(13)23-31-22-20(15(3)32(23)7)30-21(14(2)29-22)25(26,27)28;1-15-16-10-6-7-11-17(16)19(25(2,3)4)14-18(15)24-28-22-23(29-30(24)5)27-21-13-9-8-12-20(21)26-22;1-13-14-8-6-7-9-15(14)17(21(2,3)4)12-16(13)20-24-18-19(25-26(20)5)23-11-10-22-18/h7-15H,1-6H3;8-12H,1-7H3;6-14H,1-5H3;6-12H,1-5H3/q4*+1
InChIKeyLXPCMSLSXAZMIA-UHFFFAOYSA-N
XLogP20.14
TPSA195.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.99
LogP ≤ 520.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium with MolForge

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Related Compounds

2-[1-[[4-(6-Phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline
CID 68757284
4-[6-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline
CID 142464172
4-[6-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-(trifluoromethyl)quinoline
CID 142464175
2-(Difluoromethyl)-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464215
2-Methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-8-(trifluoromethyl)quinoline
CID 142464277
4-[6-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(trifluoromethyl)quinoline
CID 142464312
3-Naphthalen-2-yl-pyrido(3,4-e)(1,2,4)triazine
CID 516614
2-Methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-7-(trifluoromethyl)quinoline
CID 142464333
2-[1-[[4-(2-Methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]quinoxaline
CID 46869218
4-[6-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,5-naphthyridine
CID 142464214
6,7-Dimethyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464358
3-[6-[4-(dipropylamino)piperidin-1-yl]-4-(trifluoromethyl)pyridazin-3-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]pyrido[2,3-b]pyrazin-8-amine
CID 57446874

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium?
The IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium (CID 161017572) is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium.
What is the SMILES notation for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium?
The canonical SMILES for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium is Cc1c(-c2nc3nc4ccccc4nc3c(C)[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3nc4ccccc4nc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1c(-c2nc3nccnc3n[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1nc2nc(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c(C)c2nc1C(F)(F)F.
What is the InChIKey of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium?
The InChIKey is LXPCMSLSXAZMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N4.C25H26F3N4.C25H24N5.C21H22N5/c1-16-18-11-7-8-12-19(18)21(27(3,4)5)15-20(16)26-30-25-24(17(2)31(26)6)28-22-13-9-10-14-23(22)29-25;1-13-16-10-8-9-11-17(16)19(24(4,5)6)12-18(13)23-31-22-20(15(3)32(23)7)30-21(14(2)29-22)25(26,27)28;1-15-16-10-6-7-11-17(16)19(25(2,3)4)14-18(15)24-28-22-23(29-30(24)5)27-21-13-9-8-12-20(21)26-22;1-13-14-8-6-7-9-15(14)17(21(2,3)4)12-16(13)20-24-18-19(25-26(20)5)23-11-10-22-18/h7-15H,1-6H3;8-12H,1-7H3;6-14H,1-5H3;6-12H,1-5H3/q4*+1.
What are the key properties of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium?
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium has a molecular weight of 1585.99 g/mol, XLogP of 20.14, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylpyrazino[2,3-e][1,2,4]triazin-2-ium;3-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-[1,2,4]triazino[5,6-b]quinoxalin-2-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium is sourced from PubChem (CID 161017572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).