6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate

C26H18F3NO3S — CID 139122193

IUPAC6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+]3ccccc3c3ccccc23)cc1
InChIInChI=1S/C25H18N.CHF3O3S/c1-3-11-19(12-4-1)24-22-16-8-7-15-21(22)23-17-9-10-18-26(23)25(24)20-13-5-2-6-14-20;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1
InChIKeyCCRKJDIAPZYOMD-UHFFFAOYSA-M
MW481.50 g/mol
LogP5.96
Rot. Bonds2

About 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate

6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate (PubChem CID 139122193) has the molecular formula C26H18F3NO3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
PubChem CID139122193
Molecular FormulaC26H18F3NO3S
Molecular Weight481.50 g/mol
Exact Mass481.10
IUPAC Name6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+]3ccccc3c3ccccc23)cc1
InChIInChI=1S/C25H18N.CHF3O3S/c1-3-11-19(12-4-1)24-22-16-8-7-15-21(22)23-17-9-10-18-26(23)25(24)20-13-5-2-6-14-20;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1
InChIKeyCCRKJDIAPZYOMD-UHFFFAOYSA-M
XLogP5.96
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-Isoquinolin-3-ylquinoline
CID 620696
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
8-fluoro-5-(4-fluorophenyl)-2-(4-quinolin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 13900391
1,1''-(Hexane-1,6-diyl)diquinolinium iodide
CID 11180907
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
Qiemztyffiserp-uhfffaoysa-
CID 10508981
Quinoline, sulfate (2:1)
CID 85842256
Protoberberine
CID 114943
Naphtho[2,1-b]quinolizin-12-ium
CID 3613582
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
2,3-Bis(4-methylphenyl)quinolizin-5-ium bromide
CID 13481921
6-Methyl-2,3-diphenylquinolizin-5-ium bromide
CID 14009215

Frequently Asked Questions

What is the IUPAC name of 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate (CID 139122193) is 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2c(-c3ccccc3)[n+]3ccccc3c3ccccc23)cc1.
What is the InChIKey of 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
The InChIKey is CCRKJDIAPZYOMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18N.CHF3O3S/c1-3-11-19(12-4-1)24-22-16-8-7-15-21(22)23-17-9-10-18-26(23)25(24)20-13-5-2-6-14-20;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate?
6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate has a molecular weight of 481.50 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diphenylbenzo[a]quinolizin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139122193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).