2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate

C35H22Cl2F3NO3S — CID 122181652

IUPAC2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESC[n+]1c(C#Cc2ccc(-c3cccc(Cl)c3)cc2)cccc1C#Cc1ccc(-c2cccc(Cl)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H22Cl2N.CHF3O3S/c1-37-33(21-15-25-11-17-27(18-12-25)29-5-2-7-31(35)23-29)9-4-10-34(37)22-16-26-13-19-28(20-14-26)30-6-3-8-32(36)24-30;2-1(3,4)8(5,6)7/h2-14,17-20,23-24H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBYBKECUVOKLFPJ-UHFFFAOYSA-M
MW664.53 g/mol
LogP8.00
Rot. Bonds2

About 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate

2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 122181652) has the molecular formula C35H22Cl2F3NO3S and a molecular weight of 664.53 g/mol. Its IUPAC name is 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID122181652
Molecular FormulaC35H22Cl2F3NO3S
Molecular Weight664.53 g/mol
Exact Mass663.06
IUPAC Name2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESC[n+]1c(C#Cc2ccc(-c3cccc(Cl)c3)cc2)cccc1C#Cc1ccc(-c2cccc(Cl)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H22Cl2N.CHF3O3S/c1-37-33(21-15-25-11-17-27(18-12-25)29-5-2-7-31(35)23-29)9-4-10-34(37)22-16-26-13-19-28(20-14-26)30-6-3-8-32(36)24-30;2-1(3,4)8(5,6)7/h2-14,17-20,23-24H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBYBKECUVOKLFPJ-UHFFFAOYSA-M
XLogP8.00
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.53
LogP ≤ 58.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate (CID 122181652) is 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate is C[n+]1c(C#Cc2ccc(-c3cccc(Cl)c3)cc2)cccc1C#Cc1ccc(-c2cccc(Cl)c2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is BYBKECUVOKLFPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H22Cl2N.CHF3O3S/c1-37-33(21-15-25-11-17-27(18-12-25)29-5-2-7-31(35)23-29)9-4-10-34(37)22-16-26-13-19-28(20-14-26)30-6-3-8-32(36)24-30;2-1(3,4)8(5,6)7/h2-14,17-20,23-24H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?
2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 664.53 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[4-(3-chlorophenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122181652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).