1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate

C26H22F3NO3S — CID 13442428

IUPAC1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate
SMILESC1=CC(=C(c2ccccc2)c2ccccc2)C=CC([n+]2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H22N.CHF3O3S/c1-4-11-21(12-5-1)25(22-13-6-2-7-14-22)23-15-10-16-24(18-17-23)26-19-8-3-9-20-26;2-1(3,4)8(5,6)7/h1-15,17-20,24H,16H2;(H,5,6,7)/q+1;/p-1
InChIKeyPLSNMTASDMPDIQ-UHFFFAOYSA-M
MW485.53 g/mol
LogP5.58
Rot. Bonds3

About 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate

1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 13442428) has the molecular formula C26H22F3NO3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate
PubChem CID13442428
Molecular FormulaC26H22F3NO3S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Name1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate
SMILESC1=CC(=C(c2ccccc2)c2ccccc2)C=CC([n+]2ccccc2)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H22N.CHF3O3S/c1-4-11-21(12-5-1)25(22-13-6-2-7-14-22)23-15-10-16-24(18-17-23)26-19-8-3-9-20-26;2-1(3,4)8(5,6)7/h1-15,17-20,24H,16H2;(H,5,6,7)/q+1;/p-1
InChIKeyPLSNMTASDMPDIQ-UHFFFAOYSA-M
XLogP5.58
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-Butyl-3-methylpyridinium trifluoromethanesulfonate
CID 23079882
4-(2,2-Diphenylethenyl)pyridine
CID 4594970
4-((3'',4''-Difluorobiphenyl-4-yl)methyl)pyridine
CID 46901616
2,4-Bis(benzyl)pyridine
CID 96510
Pyridinium, 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-, 4-methylbenzenesulfonate (1:1)
CID 112728
1-Ethyl-3-methylpyridinium perfluorobutanesulfonate
CID 87508944
1-Butyl-4-methylpyridinium trifluoromethanesulfonate
CID 60196392
3-(2,2-Diphenylethenyl)pyridine
CID 6539811
1-Benzyl-3-phenylpyridin-1-ium chloride
CID 15944981
1,4-Dibenzylpyridin-1-ium chloride
CID 12440812
2-(4-Fluorophenethyl)-5-(4-fluorophenylsulfonyl)pyridine
CID 21099413
N-(3-(1-Phenylvinyl)phenyl)-N-(ethanesulfonyl)pyrid-3-ylmethylamine
CID 23521677

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate (CID 13442428) is 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate is C1=CC(=C(c2ccccc2)c2ccccc2)C=CC([n+]2ccccc2)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is PLSNMTASDMPDIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N.CHF3O3S/c1-4-11-21(12-5-1)25(22-13-6-2-7-14-22)23-15-10-16-24(18-17-23)26-19-8-3-9-20-26;2-1(3,4)8(5,6)7/h1-15,17-20,24H,16H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate?
1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 485.53 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylidenecyclohepta-2,5-dien-1-yl)pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 13442428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).