2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline

C44H32F6N6O2+4 — CID 131991135

IUPAC2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline
SMILESFC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](Cc3nc4ccccc4nc3C[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H32F6N6O2/c45-43(46,47)57-41-11-5-3-9-39(41)55-25-17-33(18-26-55)31-13-21-53(22-14-31)29-37-38(52-36-8-2-1-7-35(36)51-37)30-54-23-15-32(16-24-54)34-19-27-56(28-20-34)40-10-4-6-12-42(40)58-44(48,49)50/h1-28H,29-30H2/q+4
InChIKeyUZQVGGSKZCYHEM-UHFFFAOYSA-N
MW790.77 g/mol
LogP7.99
Rot. Bonds10

About 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline

2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline (PubChem CID 131991135) has the molecular formula C44H32F6N6O2+4 and a molecular weight of 790.77 g/mol. Its IUPAC name is 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline.

Molecular Properties

Compound Name2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline
PubChem CID131991135
Molecular FormulaC44H32F6N6O2+4
Molecular Weight790.77 g/mol
Exact Mass790.25
IUPAC Name2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline
SMILESFC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](Cc3nc4ccccc4nc3C[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H32F6N6O2/c45-43(46,47)57-41-11-5-3-9-39(41)55-25-17-33(18-26-55)31-13-21-53(22-14-31)29-37-38(52-36-8-2-1-7-35(36)51-37)30-54-23-15-32(16-24-54)34-19-27-56(28-20-34)40-10-4-6-12-42(40)58-44(48,49)50/h1-28H,29-30H2/q+4
InChIKeyUZQVGGSKZCYHEM-UHFFFAOYSA-N
XLogP7.99
TPSA59.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.77
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline?
The IUPAC name of 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline (CID 131991135) is 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline.
What is the SMILES notation for 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline?
The canonical SMILES for 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline is FC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](Cc3nc4ccccc4nc3C[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline?
The InChIKey is UZQVGGSKZCYHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32F6N6O2/c45-43(46,47)57-41-11-5-3-9-39(41)55-25-17-33(18-26-55)31-13-21-53(22-14-31)29-37-38(52-36-8-2-1-7-35(36)51-37)30-54-23-15-32(16-24-54)34-19-27-56(28-20-34)40-10-4-6-12-42(40)58-44(48,49)50/h1-28H,29-30H2/q+4.
What are the key properties of 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline?
2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline has a molecular weight of 790.77 g/mol, XLogP of 7.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]quinoxaline is sourced from PubChem (CID 131991135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).