9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate

C23H16F3NO3S — CID 13416660

IUPAC9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate
SMILESCC#C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H16N.CHF3O3S/c1-2-16-23-20-14-8-6-12-18(20)22(17-10-4-3-5-11-17)19-13-7-9-15-21(19)23;2-1(3,4)8(5,6)7/h3-15H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyZBHVMBNGTIYFJT-UHFFFAOYSA-M
MW443.45 g/mol
LogP4.83
Rot. Bonds1

About 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate

9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate (PubChem CID 13416660) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate
PubChem CID13416660
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate
SMILESCC#C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H16N.CHF3O3S/c1-2-16-23-20-14-8-6-12-18(20)22(17-10-4-3-5-11-17)19-13-7-9-15-21(19)23;2-1(3,4)8(5,6)7/h3-15H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyZBHVMBNGTIYFJT-UHFFFAOYSA-M
XLogP4.83
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.83
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-Methylacridine
CID 11913
4'-(9-Acridinylamino)methanesulfonanilide
CID 107678
9-Phenylacridine
CID 69041
2-(4-(Methylsulfonyl)phenyl)-3-phenylquinoline
CID 46232132
Methanesulfonanilide, 3'-(9-acridinylamino)-
CID 149242
10-Methylacridinium methyl sulfate
CID 15859739
4-methyl-2-[(Z)-2-phenylethenyl]quinoline
CID 5758227
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
9-Propylacridine
CID 606114
4-Methyl-2-phenylquinoline
CID 20919

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate (CID 13416660) is 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate is CC#C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate?
The InChIKey is ZBHVMBNGTIYFJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16N.CHF3O3S/c1-2-16-23-20-14-8-6-12-18(20)22(17-10-4-3-5-11-17)19-13-7-9-15-21(19)23;2-1(3,4)8(5,6)7/h3-15H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate?
9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate has a molecular weight of 443.45 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-10-prop-1-ynylacridin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 13416660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).