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

C37H28F3NO5S — CID 122181650

IUPAC2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCOc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(OC)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=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
InChIKeyRGZYVLDMDABDBK-UHFFFAOYSA-M
MW655.69 g/mol
LogP6.71
Rot. Bonds4

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 Name2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID122181650
Molecular FormulaC37H28F3NO5S
Molecular Weight655.69 g/mol
Exact Mass655.16
IUPAC Name2,6-bis[2-[4-(3-methoxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium;trifluoromethanesulfonate
SMILESCOc1cccc(-c2ccc(C#Cc3cccc(C#Cc4ccc(-c5cccc(OC)c5)cc4)[n+]3C)cc2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=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
InChIKeyRGZYVLDMDABDBK-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-(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).