1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate

C36H26F3NO3S — CID 12656024

IUPAC1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C35H26N.CHF3O3S/c1-6-16-27(17-7-1)32-26-33(28-18-8-2-9-19-28)36(31-24-14-5-15-25-31)35(30-22-12-4-13-23-30)34(32)29-20-10-3-11-21-29;2-1(3,4)8(5,6)7/h1-26H;(H,5,6,7)/q+1;/p-1
InChIKeyVNGVVGCTFZQVLQ-UHFFFAOYSA-M
MW609.67 g/mol
LogP8.68
Rot. Bonds5

About 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate

1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 12656024) has the molecular formula C36H26F3NO3S and a molecular weight of 609.67 g/mol. Its IUPAC name is 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID12656024
Molecular FormulaC36H26F3NO3S
Molecular Weight609.67 g/mol
Exact Mass609.16
IUPAC Name1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C35H26N.CHF3O3S/c1-6-16-27(17-7-1)32-26-33(28-18-8-2-9-19-28)36(31-24-14-5-15-25-31)35(30-22-12-4-13-23-30)34(32)29-20-10-3-11-21-29;2-1(3,4)8(5,6)7/h1-26H;(H,5,6,7)/q+1;/p-1
InChIKeyVNGVVGCTFZQVLQ-UHFFFAOYSA-M
XLogP8.68
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 58.68
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'}

Analyze 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,4,6-Tetraphenylpyridin-1-ium perchlorate
CID 12477066
2,4,6-Triphenylpyridine
CID 136370
4-(2,4,6-Triphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10721639
1-(2-Methylphenyl)-2,4,6-triphenylpyridin-1-ium perchlorate
CID 12627137
2,4,6-Tris(4-methylphenyl)-1-phenylpyridin-1-ium perchlorate
CID 12627143
2-(4-Methylphenyl)-1,4,6-triphenylpyridin-1-ium perchlorate
CID 12627144
N,N-dimethyl-4-(2,4,6-triphenylpyridin-1-ium-1-yl)aniline;perchlorate
CID 16196135
1-[(4-Fluorophenyl)methyl]-2,4,6-triphenylpyridin-1-ium perchlorate
CID 24892493
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
1,2,4,6-Tetraphenylpyridin-1-ium
CID 3124420

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate (CID 12656024) is 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is VNGVVGCTFZQVLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H26N.CHF3O3S/c1-6-16-27(17-7-1)32-26-33(28-18-8-2-9-19-28)36(31-24-14-5-15-25-31)35(30-22-12-4-13-23-30)34(32)29-20-10-3-11-21-29;2-1(3,4)8(5,6)7/h1-26H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate?
1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 609.67 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6-pentakis-phenylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 12656024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).