1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate

C37H28F3NO3S — CID 122181648

IUPAC1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(C)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H28N.CHF3O3S/c1-27-7-4-9-33(25-27)31-19-13-29(14-20-31)17-23-35-11-6-12-36(37(35)3)24-18-30-15-21-32(22-16-30)34-10-5-8-28(2)26-34;2-1(3,4)8(5,6)7/h4-16,19-22,25-26H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeySOUGBZTWGPKHGV-UHFFFAOYSA-M
MW623.70 g/mol
LogP7.31
Rot. Bonds2

About 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate

1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 122181648) has the molecular formula C37H28F3NO3S and a molecular weight of 623.70 g/mol. Its IUPAC name is 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
PubChem CID122181648
Molecular FormulaC37H28F3NO3S
Molecular Weight623.70 g/mol
Exact Mass623.17
IUPAC Name1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(C)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H28N.CHF3O3S/c1-27-7-4-9-33(25-27)31-19-13-29(14-20-31)17-23-35-11-6-12-36(37(35)3)24-18-30-15-21-32(22-16-30)34-10-5-8-28(2)26-34;2-1(3,4)8(5,6)7/h4-16,19-22,25-26H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeySOUGBZTWGPKHGV-UHFFFAOYSA-M
XLogP7.31
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 57.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate (CID 122181648) is 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate is Cc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(C)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is SOUGBZTWGPKHGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H28N.CHF3O3S/c1-27-7-4-9-33(25-27)31-19-13-29(14-20-31)17-23-35-11-6-12-36(37(35)3)24-18-30-15-21-32(22-16-30)34-10-5-8-28(2)26-34;2-1(3,4)8(5,6)7/h4-16,19-22,25-26H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate?
1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 623.70 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-bis[2-[4-(3-methylphenyl)phenyl]ethynyl]pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122181648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).