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

C37H30F6N4O2+4 — CID 131749124

IUPAC1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESFC(F)(F)Oc1ccc(-[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](-c6ccc(OC(F)(F)F)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H30F6N4O2/c38-36(39,40)48-34-6-2-32(3-7-34)46-24-14-30(15-25-46)28-10-20-44(21-11-28)18-1-19-45-22-12-29(13-23-45)31-16-26-47(27-17-31)33-4-8-35(9-5-33)49-37(41,42)43/h2-17,20-27H,1,18-19H2/q+4
InChIKeyCGAIDPLAURANFI-UHFFFAOYSA-N
MW676.66 g/mol
LogP7.04
Rot. Bonds10

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

1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 131749124) has the molecular formula C37H30F6N4O2+4 and a molecular weight of 676.66 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(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-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID131749124
Molecular FormulaC37H30F6N4O2+4
Molecular Weight676.66 g/mol
Exact Mass676.23
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESFC(F)(F)Oc1ccc(-[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](-c6ccc(OC(F)(F)F)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H30F6N4O2/c38-36(39,40)48-34-6-2-32(3-7-34)46-24-14-30(15-25-46)28-10-20-44(21-11-28)18-1-19-45-22-12-29(13-23-45)31-16-26-47(27-17-31)33-4-8-35(9-5-33)49-37(41,42)43/h2-17,20-27H,1,18-19H2/q+4
InChIKeyCGAIDPLAURANFI-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'}

Analyze 1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(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-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 131749124) is 1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(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-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(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-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(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)Oc1ccc(-[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](-c6ccc(OC(F)(F)F)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is CGAIDPLAURANFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F6N4O2/c38-36(39,40)48-34-6-2-32(3-7-34)46-24-14-30(15-25-46)28-10-20-44(21-11-28)18-1-19-45-22-12-29(13-23-45)31-16-26-47(27-17-31)33-4-8-35(9-5-33)49-37(41,42)43/h2-17,20-27H,1,18-19H2/q+4.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(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-[4-(trifluoromethoxy)phenyl]-4-[1-[3-[4-[1-[4-(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 131749124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).