1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium

C37H30F6N4O2+4 — CID 131991090

IUPAC1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESFC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H30F6N4O2/c38-36(39,40)48-34-8-3-1-6-32(34)46-24-14-30(15-25-46)28-10-20-44(21-11-28)18-5-19-45-22-12-29(13-23-45)31-16-26-47(27-17-31)33-7-2-4-9-35(33)49-37(41,42)43/h1-4,6-17,20-27H,5,18-19H2/q+4
InChIKeyCHBSPAVKUWQWLL-UHFFFAOYSA-N
MW676.66 g/mol
LogP7.04
Rot. Bonds10

About 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 131991090) has the molecular formula C37H30F6N4O2+4 and a molecular weight of 676.66 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID131991090
Molecular FormulaC37H30F6N4O2+4
Molecular Weight676.66 g/mol
Exact Mass676.23
IUPAC Name1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESFC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H30F6N4O2/c38-36(39,40)48-34-8-3-1-6-32(34)46-24-14-30(15-25-46)28-10-20-44(21-11-28)18-5-19-45-22-12-29(13-23-45)31-16-26-47(27-17-31)33-7-2-4-9-35(33)49-37(41,42)43/h1-4,6-17,20-27H,5,18-19H2/q+4
InChIKeyCHBSPAVKUWQWLL-UHFFFAOYSA-N
XLogP7.04
TPSA33.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 131991090) is 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium is FC(F)(F)Oc1ccccc1-[n+]1ccc(-c2cc[n+](CCC[n+]3ccc(-c4cc[n+](-c5ccccc5OC(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is CHBSPAVKUWQWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F6N4O2/c38-36(39,40)48-34-8-3-1-6-32(34)46-24-14-30(15-25-46)28-10-20-44(21-11-28)18-5-19-45-22-12-29(13-23-45)31-16-26-47(27-17-31)33-7-2-4-9-35(33)49-37(41,42)43/h1-4,6-17,20-27H,5,18-19H2/q+4.
What are the key properties of 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 676.66 g/mol, XLogP of 7.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[2-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 131991090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).