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;diiodide;ditetrafluoroborate

C37H30B2F14I2N4O2 — CID 131749123

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;diiodide;ditetrafluoroborate
SMILESFC(F)(F)Oc1ccc(-[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](-c6ccc(OC(F)(F)F)cc6)cc5)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.[I-].[I-]
InChIInChI=1S/C37H30F6N4O2.2BF4.2HI/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;2*2-1(3,4)5;;/h2-17,20-27H,1,18-19H2;;;2*1H/q+4;2*-1;;/p-2
InChIKeyDGCKRFGPWHKKPY-UHFFFAOYSA-L
MW1104.08 g/mol
LogP3.64
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;diiodide;ditetrafluoroborate

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;diiodide;ditetrafluoroborate (PubChem CID 131749123) has the molecular formula C37H30B2F14I2N4O2 and a molecular weight of 1104.08 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;diiodide;ditetrafluoroborate.

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;diiodide;ditetrafluoroborate
PubChem CID131749123
Molecular FormulaC37H30B2F14I2N4O2
Molecular Weight1104.08 g/mol
Exact Mass1104.04
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;diiodide;ditetrafluoroborate
SMILESFC(F)(F)Oc1ccc(-[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](-c6ccc(OC(F)(F)F)cc6)cc5)cc4)cc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.[I-].[I-]
InChIInChI=1S/C37H30F6N4O2.2BF4.2HI/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;2*2-1(3,4)5;;/h2-17,20-27H,1,18-19H2;;;2*1H/q+4;2*-1;;/p-2
InChIKeyDGCKRFGPWHKKPY-UHFFFAOYSA-L
XLogP3.64
TPSA33.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001104.08
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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;diiodide;ditetrafluoroborate?
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;diiodide;ditetrafluoroborate (CID 131749123) 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;diiodide;ditetrafluoroborate.
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;diiodide;ditetrafluoroborate?
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;diiodide;ditetrafluoroborate 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.F[B-](F)(F)F.F[B-](F)(F)F.[I-].[I-].
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;diiodide;ditetrafluoroborate?
The InChIKey is DGCKRFGPWHKKPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H30F6N4O2.2BF4.2HI/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;2*2-1(3,4)5;;/h2-17,20-27H,1,18-19H2;;;2*1H/q+4;2*-1;;/p-2.
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;diiodide;ditetrafluoroborate?
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;diiodide;ditetrafluoroborate has a molecular weight of 1104.08 g/mol, XLogP of 3.64, 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;diiodide;ditetrafluoroborate is sourced from PubChem (CID 131749123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).