2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate

C37H28F3NO5S — CID 122181656

IUPAC2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCOc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(OC)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H28NO2.CHF3O3S/c1-37-33(21-11-27-7-13-29(14-8-27)31-17-23-35(38-2)24-18-31)5-4-6-34(37)22-12-28-9-15-30(16-10-28)32-19-25-36(39-3)26-20-32;2-1(3,4)8(5,6)7/h4-10,13-20,23-26H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHKICHFGDUNWGML-UHFFFAOYSA-M
MW655.69 g/mol
LogP6.71
Rot. Bonds4

About 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate

2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 122181656) has the molecular formula C37H28F3NO5S and a molecular weight of 655.69 g/mol. Its IUPAC name is 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID122181656
Molecular FormulaC37H28F3NO5S
Molecular Weight655.69 g/mol
Exact Mass655.16
IUPAC Name2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCOc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(OC)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H28NO2.CHF3O3S/c1-37-33(21-11-27-7-13-29(14-8-27)31-17-23-35(38-2)24-18-31)5-4-6-34(37)22-12-28-9-15-30(16-10-28)32-19-25-36(39-3)26-20-32;2-1(3,4)8(5,6)7/h4-10,13-20,23-26H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyHKICHFGDUNWGML-UHFFFAOYSA-M
XLogP6.71
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.69
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate (CID 122181656) is 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate is COc1ccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5ccc(OC)cc5)cc4)[n+]3C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is HKICHFGDUNWGML-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H28NO2.CHF3O3S/c1-37-33(21-11-27-7-13-29(14-8-27)31-17-23-35(38-2)24-18-31)5-4-6-34(37)22-12-28-9-15-30(16-10-28)32-19-25-36(39-3)26-20-32;2-1(3,4)8(5,6)7/h4-10,13-20,23-26H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?
2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 655.69 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122181656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).