10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene

C106H72F12N10+4 — CID 160556730

IUPAC10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
SMILESCc1c(-c2c(C(F)(F)F)nc3cc4ccccc4cc3[n+]2C)n2c3ccccc3c3cccc1c32.Cc1c(-c2c3cc(C(F)(F)F)ccc3cc[n+]2C)c2cccc3c4ccccc4n1c23.Cc1c(-c2c3ccc(C(F)(F)F)cc3cc[n+]2C)c2cccc3c4ccccc4n1c23.Cc1c(-c2c3cccc(C(F)(F)F)c3nc[n+]2C)c2cccc3c4ccccc4n1c23
InChIInChI=1S/C29H19F3N3.2C26H18F3N2.C25H17F3N3/c1-16-19-11-7-12-21-20-10-5-6-13-23(20)35(26(19)21)25(16)27-28(29(30,31)32)33-22-14-17-8-3-4-9-18(17)15-24(22)34(27)2;1-15-23(21-8-5-7-20-19-6-3-4-9-22(19)31(15)24(20)21)25-18-11-10-17(26(27,28)29)14-16(18)12-13-30(25)2;1-15-23(20-8-5-7-19-18-6-3-4-9-22(18)31(15)24(19)20)25-21-14-17(26(27,28)29)11-10-16(21)12-13-30(25)2;1-14-21(17-9-5-8-16-15-7-3-4-12-20(15)31(14)23(16)17)24-18-10-6-11-19(25(26,27)28)22(18)29-13-30(24)2/h3-15H,1-2H3;2*3-14H,1-2H3;3-13H,1-2H3/q4*+1
InChIKeyPJWUBPHBAXPZCK-UHFFFAOYSA-N
MW1713.79 g/mol
LogP26.56
Rot. Bonds4

About 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene

10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene (PubChem CID 160556730) has the molecular formula C106H72F12N10+4 and a molecular weight of 1713.79 g/mol. Its IUPAC name is 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene.

Molecular Properties

Compound Name10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
PubChem CID160556730
Molecular FormulaC106H72F12N10+4
Molecular Weight1713.79 g/mol
Exact Mass1712.57
IUPAC Name10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
SMILESCc1c(-c2c(C(F)(F)F)nc3cc4ccccc4cc3[n+]2C)n2c3ccccc3c3cccc1c32.Cc1c(-c2c3cc(C(F)(F)F)ccc3cc[n+]2C)c2cccc3c4ccccc4n1c23.Cc1c(-c2c3ccc(C(F)(F)F)cc3cc[n+]2C)c2cccc3c4ccccc4n1c23.Cc1c(-c2c3cccc(C(F)(F)F)c3nc[n+]2C)c2cccc3c4ccccc4n1c23
InChIInChI=1S/C29H19F3N3.2C26H18F3N2.C25H17F3N3/c1-16-19-11-7-12-21-20-10-5-6-13-23(20)35(26(19)21)25(16)27-28(29(30,31)32)33-22-14-17-8-3-4-9-18(17)15-24(22)34(27)2;1-15-23(21-8-5-7-20-19-6-3-4-9-22(19)31(15)24(20)21)25-18-11-10-17(26(27,28)29)14-16(18)12-13-30(25)2;1-15-23(20-8-5-7-19-18-6-3-4-9-22(18)31(15)24(19)20)25-21-14-17(26(27,28)29)11-10-16(21)12-13-30(25)2;1-14-21(17-9-5-8-16-15-7-3-4-12-20(15)31(14)23(16)17)24-18-10-6-11-19(25(26,27)28)22(18)29-13-30(24)2/h3-15H,1-2H3;2*3-14H,1-2H3;3-13H,1-2H3/q4*+1
InChIKeyPJWUBPHBAXPZCK-UHFFFAOYSA-N
XLogP26.56
TPSA58.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001713.79
LogP ≤ 526.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene?
The IUPAC name of 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene (CID 160556730) is 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene.
What is the SMILES notation for 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene?
The canonical SMILES for 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene is Cc1c(-c2c(C(F)(F)F)nc3cc4ccccc4cc3[n+]2C)n2c3ccccc3c3cccc1c32.Cc1c(-c2c3cc(C(F)(F)F)ccc3cc[n+]2C)c2cccc3c4ccccc4n1c23.Cc1c(-c2c3ccc(C(F)(F)F)cc3cc[n+]2C)c2cccc3c4ccccc4n1c23.Cc1c(-c2c3cccc(C(F)(F)F)c3nc[n+]2C)c2cccc3c4ccccc4n1c23.
What is the InChIKey of 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene?
The InChIKey is PJWUBPHBAXPZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N3.2C26H18F3N2.C25H17F3N3/c1-16-19-11-7-12-21-20-10-5-6-13-23(20)35(26(19)21)25(16)27-28(29(30,31)32)33-22-14-17-8-3-4-9-18(17)15-24(22)34(27)2;1-15-23(21-8-5-7-20-19-6-3-4-9-22(19)31(15)24(20)21)25-18-11-10-17(26(27,28)29)14-16(18)12-13-30(25)2;1-15-23(20-8-5-7-19-18-6-3-4-9-22(18)31(15)24(19)20)25-21-14-17(26(27,28)29)11-10-16(21)12-13-30(25)2;1-14-21(17-9-5-8-16-15-7-3-4-12-20(15)31(14)23(16)17)24-18-10-6-11-19(25(26,27)28)22(18)29-13-30(24)2/h3-15H,1-2H3;2*3-14H,1-2H3;3-13H,1-2H3/q4*+1.
What are the key properties of 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene?
10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene has a molecular weight of 1713.79 g/mol, XLogP of 26.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-[4-methyl-2-(trifluoromethyl)benzo[g]quinoxalin-4-ium-3-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaene;9-methyl-10-[2-methyl-6-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[2-methyl-7-(trifluoromethyl)isoquinolin-2-ium-1-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;9-methyl-10-[3-methyl-8-(trifluoromethyl)quinazolin-3-ium-4-yl]-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene is sourced from PubChem (CID 160556730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).