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

C₃₇H₂₈F₃NO₅S — CID 122181650

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

2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 122181650) has the molecular formula C₃₇H₂₈F₃NO₅S and a molecular weight of 655.69 g/mol. Its IUPAC name is 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
• PubChem CID: 122181650
• Molecular Formula: C₃₇H₂₈F₃NO₅S
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.16
• IUPAC Name: 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
• SMILES: COc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(OC)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C36H28NO2.CHF3O3S/c1-37-33(23-17-27-13-19-29(20-14-27)31-7-4-11-35(25-31)38-2)9-6-10-34(37)24-18-28-15-21-30(22-16-28)32-8-5-12-36(26-32)39-3;2-1(3,4)8(5,6)7/h4-16,19-22,25-26H,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: RGZYVLDMDABDBK-UHFFFAOYSA-M
• XLogP: 6.71
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?

The IUPAC name of 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate (CID 122181650) is 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate.

What is the SMILES notation for 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?

The canonical SMILES for 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate is COc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(OC)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?

The InChIKey is RGZYVLDMDABDBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H28NO2.CHF3O3S/c1-37-33(23-17-27-13-19-29(20-14-27)31-7-4-11-35(25-31)38-2)9-6-10-34(37)24-18-28-15-21-30(22-16-28)32-8-5-12-36(26-32)39-3;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 2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate?

2,6-bis[2-[4-(3-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-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 122181650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122181650 — identifiers, structure, computed properties (public domain)

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