9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate

C31H24F3NO3S — CID 13416663

IUPAC9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate
SMILESCc1cc(C)c(C#C[n+]2c3ccccc3c(-c3ccccc3)c3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H24N.CHF3O3S/c1-21-19-22(2)25(23(3)20-21)17-18-31-28-15-9-7-13-26(28)30(24-11-5-4-6-12-24)27-14-8-10-16-29(27)31;2-1(3,4)8(5,6)7/h4-16,19-20H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyFICRPXYUXUSMIT-UHFFFAOYSA-M
MW547.60 g/mol
LogP6.78
Rot. Bonds1

About 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate

9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate (PubChem CID 13416663) has the molecular formula C31H24F3NO3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate
PubChem CID13416663
Molecular FormulaC31H24F3NO3S
Molecular Weight547.60 g/mol
Exact Mass547.14
IUPAC Name9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate
SMILESCc1cc(C)c(C#C[n+]2c3ccccc3c(-c3ccccc3)c3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H24N.CHF3O3S/c1-21-19-22(2)25(23(3)20-21)17-18-31-28-15-9-7-13-26(28)30(24-11-5-4-6-12-24)27-14-8-10-16-29(27)31;2-1(3,4)8(5,6)7/h4-16,19-20H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyFICRPXYUXUSMIT-UHFFFAOYSA-M
XLogP6.78
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 56.78
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

2-Mesitylquinoline
CID 4193971
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
N-[5-[(E)-2-[6-(dimethylamino)-2-quinolyl]vinyl]-2-naphthyl]-1,1,1-trifluoro-methanesulfonamide
CID 6479588
RHPS 4 methosulfate
CID 9804187
9-Mesityl-10-methylacridinium Perchlorate
CID 15953479
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
5-Methyl-12-phenylbenzo[b]acridin-5-ium
CID 137640133
3,4,8-Tris(4-methylphenyl)-2-(trifluoromethyl)quinoline
CID 145950387
3,4,8-Triphenyl-2-(trifluoromethyl)quinoline
CID 145953494

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate (CID 13416663) is 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate is Cc1cc(C)c(C#C[n+]2c3ccccc3c(-c3ccccc3)c3ccccc32)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate?
The InChIKey is FICRPXYUXUSMIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24N.CHF3O3S/c1-21-19-22(2)25(23(3)20-21)17-18-31-28-15-9-7-13-26(28)30(24-11-5-4-6-12-24)27-14-8-10-16-29(27)31;2-1(3,4)8(5,6)7/h4-16,19-20H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate?
9-phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate has a molecular weight of 547.60 g/mol, XLogP of 6.78, 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-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 13416663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).