9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate

C28H18F3NO3S — CID 13416662

IUPAC9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate
SMILESC(#C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H18N.CHF3O3S/c1-3-11-21(12-4-1)19-20-28-25-17-9-7-15-23(25)27(22-13-5-2-6-14-22)24-16-8-10-18-26(24)28;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1
InChIKeyMZELDJUWAZLTDE-UHFFFAOYSA-M
MW505.52 g/mol
LogP5.86
Rot. Bonds1

About 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate

9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate (PubChem CID 13416662) has the molecular formula C28H18F3NO3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate
PubChem CID13416662
Molecular FormulaC28H18F3NO3S
Molecular Weight505.52 g/mol
Exact Mass505.10
IUPAC Name9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate
SMILESC(#C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H18N.CHF3O3S/c1-3-11-21(12-4-1)19-20-28-25-17-9-7-15-23(25)27(22-13-5-2-6-14-22)24-16-8-10-18-26(24)28;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1
InChIKeyMZELDJUWAZLTDE-UHFFFAOYSA-M
XLogP5.86
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-Phenylacridine
CID 69041
1,1,1-trifluoro-N-[5-[(E)-2-(2-quinolyl)vinyl]-2-naphthyl]methanesulfonamide
CID 6479585
1,1,1-trifluoro-N-[5-[(E)-2-(6-methyl-2-quinolyl)vinyl]-2-naphthyl]methanesulfonamide
CID 6479586
3,4-Diphenyl-2-(4-methylsulfonyl)phenyl)-quinoline
CID 46232185
1-Methyl-2,6-bis[2-[4-(2-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181646
1-Methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181648
1-Methyl-2,6-bis[2-[4-(4-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
CID 122181654
3,4,8-Triphenyl-2-(trifluoromethyl)quinoline
CID 145953494
2,4-Diphenylquinoline
CID 1822509
2-(4-Fluorophenyl)-4-phenylquinoline
CID 4789374
Acridine, 1,2,3,4-tetrahydro-9-phenyl-
CID 11021600
6-Fluoro-2,4-diphenylquinoline
CID 101540336

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate (CID 13416662) is 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate is C(#C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate?
The InChIKey is MZELDJUWAZLTDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H18N.CHF3O3S/c1-3-11-21(12-4-1)19-20-28-25-17-9-7-15-23(25)27(22-13-5-2-6-14-22)24-16-8-10-18-26(24)28;2-1(3,4)8(5,6)7/h1-18H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate?
9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate has a molecular weight of 505.52 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 13416662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).