4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate

C35H24F3NO5S — CID 122181658

IUPAC4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate
SMILESC[n+]1c(C#Cc2ccc(-c3ccc(O)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H23NO2.CHF3O3S/c1-35-31(19-9-25-5-11-27(12-6-25)29-15-21-33(36)22-16-29)3-2-4-32(35)20-10-26-7-13-28(14-8-26)30-17-23-34(37)24-18-30;2-1(3,4)8(5,6)7/h2-8,11-18,21-24H,1H3,(H,36,37);(H,5,6,7)
InChIKeyAONRPZKHWLJTQZ-UHFFFAOYSA-N
MW627.64 g/mol
LogP6.11
Rot. Bonds2

About 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate

4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate (PubChem CID 122181658) has the molecular formula C35H24F3NO5S and a molecular weight of 627.64 g/mol. Its IUPAC name is 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate
PubChem CID122181658
Molecular FormulaC35H24F3NO5S
Molecular Weight627.64 g/mol
Exact Mass627.13
IUPAC Name4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate
SMILESC[n+]1c(C#Cc2ccc(-c3ccc(O)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H23NO2.CHF3O3S/c1-35-31(19-9-25-5-11-27(12-6-25)29-15-21-33(36)22-16-29)3-2-4-32(35)20-10-26-7-13-28(14-8-26)30-17-23-34(37)24-18-30;2-1(3,4)8(5,6)7/h2-8,11-18,21-24H,1H3,(H,36,37);(H,5,6,7)
InChIKeyAONRPZKHWLJTQZ-UHFFFAOYSA-N
XLogP6.11
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 56.11
H-Bond Donors ≤ 52
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 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate?
The IUPAC name of 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate (CID 122181658) is 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate.
What is the SMILES notation for 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate?
The canonical SMILES for 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate is C[n+]1c(C#Cc2ccc(-c3ccc(O)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate?
The InChIKey is AONRPZKHWLJTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NO2.CHF3O3S/c1-35-31(19-9-25-5-11-27(12-6-25)29-15-21-33(36)22-16-29)3-2-4-32(35)20-10-26-7-13-28(14-8-26)30-17-23-34(37)24-18-30;2-1(3,4)8(5,6)7/h2-8,11-18,21-24H,1H3,(H,36,37);(H,5,6,7).
What are the key properties of 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate?
4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate has a molecular weight of 627.64 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate is sourced from PubChem (CID 122181658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).