2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium

C96H97F3N8+4 — CID 158834312

IUPAC2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium
SMILESCc1cc(C)c(C)c(-c2cc3c(C)c4ccccc4c(C(F)(F)F)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3c(C)c4ccccc4c(C)c3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3c(C)c4ccccc4c(C)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3c(C)c4ccccc4c(C)c3n[n+]2C)c1
InChIInChI=1S/C25H23F3N.2C24H25N2.C23H24N3/c1-14-10-15(2)16(3)21(11-14)23-12-20-17(4)18-8-6-7-9-19(18)24(25(26,27)28)22(20)13-29(23)5;1-14-11-15(2)16(3)21(12-14)24-25-23-18(5)20-10-8-7-9-19(20)17(4)22(23)13-26(24)6;1-14-11-15(2)16(3)21(12-14)23-13-22-17(4)19-9-7-8-10-20(19)18(5)24(22)25-26(23)6;1-13-11-14(2)15(3)20(12-13)23-24-21-16(4)18-9-7-8-10-19(18)17(5)22(21)25-26(23)6/h6-13H,1-5H3;2*7-13H,1-6H3;7-12H,1-6H3/q4*+1
InChIKeyCKULJTXRRZUNBB-UHFFFAOYSA-N
MW1419.88 g/mol
LogP22.40
Rot. Bonds4

About 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium

2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium (PubChem CID 158834312) has the molecular formula C96H97F3N8+4 and a molecular weight of 1419.88 g/mol. Its IUPAC name is 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium.

Molecular Properties

Compound Name2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium
PubChem CID158834312
Molecular FormulaC96H97F3N8+4
Molecular Weight1419.88 g/mol
Exact Mass1418.78
IUPAC Name2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium
SMILESCc1cc(C)c(C)c(-c2cc3c(C)c4ccccc4c(C(F)(F)F)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3c(C)c4ccccc4c(C)c3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3c(C)c4ccccc4c(C)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3c(C)c4ccccc4c(C)c3n[n+]2C)c1
InChIInChI=1S/C25H23F3N.2C24H25N2.C23H24N3/c1-14-10-15(2)16(3)21(11-14)23-12-20-17(4)18-8-6-7-9-19(18)24(25(26,27)28)22(20)13-29(23)5;1-14-11-15(2)16(3)21(12-14)24-25-23-18(5)20-10-8-7-9-19(20)17(4)22(23)13-26(24)6;1-14-11-15(2)16(3)21(12-14)23-13-22-17(4)19-9-7-8-10-20(19)18(5)24(22)25-26(23)6;1-13-11-14(2)15(3)20(12-13)23-24-21-16(4)18-9-7-8-10-19(18)17(5)22(21)25-26(23)6/h6-13H,1-5H3;2*7-13H,1-6H3;7-12H,1-6H3/q4*+1
InChIKeyCKULJTXRRZUNBB-UHFFFAOYSA-N
XLogP22.40
TPSA67.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001419.88
LogP ≤ 522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium?
The IUPAC name of 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium (CID 158834312) is 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium.
What is the SMILES notation for 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium?
The canonical SMILES for 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium is Cc1cc(C)c(C)c(-c2cc3c(C)c4ccccc4c(C(F)(F)F)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2cc3c(C)c4ccccc4c(C)c3n[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3c(C)c4ccccc4c(C)c3c[n+]2C)c1.Cc1cc(C)c(C)c(-c2nc3c(C)c4ccccc4c(C)c3n[n+]2C)c1.
What is the InChIKey of 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium?
The InChIKey is CKULJTXRRZUNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N.2C24H25N2.C23H24N3/c1-14-10-15(2)16(3)21(11-14)23-12-20-17(4)18-8-6-7-9-19(18)24(25(26,27)28)22(20)13-29(23)5;1-14-11-15(2)16(3)21(12-14)24-25-23-18(5)20-10-8-7-9-19(20)17(4)22(23)13-26(24)6;1-14-11-15(2)16(3)21(12-14)23-13-22-17(4)19-9-7-8-10-20(19)18(5)24(22)25-26(23)6;1-13-11-14(2)15(3)20(12-13)23-24-21-16(4)18-9-7-8-10-19(18)17(5)22(21)25-26(23)6/h6-13H,1-5H3;2*7-13H,1-6H3;7-12H,1-6H3/q4*+1.
What are the key properties of 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium?
2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium has a molecular weight of 1419.88 g/mol, XLogP of 22.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-10-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g][1,2,4]benzotriazin-2-ium;2,5,10-trimethyl-3-(2,3,5-trimethylphenyl)benzo[g]cinnolin-2-ium;3,5,10-trimethyl-2-(2,3,5-trimethylphenyl)benzo[g]quinazolin-3-ium is sourced from PubChem (CID 158834312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).