1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate

C39H36F36N6P6 — CID 46889623

IUPAC1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate
SMILESC[n+]1ccc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C39H36N6.6F6P/c1-40-16-4-31(5-17-40)34-10-22-43(23-11-34)37-28-38(44-24-12-35(13-25-44)32-6-18-41(2)19-7-32)30-39(29-37)45-26-14-36(15-27-45)33-8-20-42(3)21-9-33;6*1-7(2,3,4,5)6/h4-30H,1-3H3;;;;;;/q+6;6*-1
InChIKeyLNYGDKHPNQJIKL-UHFFFAOYSA-N
MW1458.53 g/mol
LogP24.29
Rot. Bonds6

About 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate

1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate (PubChem CID 46889623) has the molecular formula C39H36F36N6P6 and a molecular weight of 1458.53 g/mol. Its IUPAC name is 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate.

Molecular Properties

Compound Name1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate
PubChem CID46889623
Molecular FormulaC39H36F36N6P6
Molecular Weight1458.53 g/mol
Exact Mass1458.09
IUPAC Name1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate
SMILESC[n+]1ccc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C39H36N6.6F6P/c1-40-16-4-31(5-17-40)34-10-22-43(23-11-34)37-28-38(44-24-12-35(13-25-44)32-6-18-41(2)19-7-32)30-39(29-37)45-26-14-36(15-27-45)33-8-20-42(3)21-9-33;6*1-7(2,3,4,5)6/h4-30H,1-3H3;;;;;;/q+6;6*-1
InChIKeyLNYGDKHPNQJIKL-UHFFFAOYSA-N
XLogP24.29
TPSA23.28 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001458.53
LogP ≤ 524.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate?
The IUPAC name of 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate (CID 46889623) is 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate.
What is the SMILES notation for 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate?
The canonical SMILES for 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate is C[n+]1ccc(-c2cc[n+](-c3cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](C)cc5)cc4)c3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate?
The InChIKey is LNYGDKHPNQJIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6.6F6P/c1-40-16-4-31(5-17-40)34-10-22-43(23-11-34)37-28-38(44-24-12-35(13-25-44)32-6-18-41(2)19-7-32)30-39(29-37)45-26-14-36(15-27-45)33-8-20-42(3)21-9-33;6*1-7(2,3,4,5)6/h4-30H,1-3H3;;;;;;/q+6;6*-1.
What are the key properties of 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate?
1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate has a molecular weight of 1458.53 g/mol, XLogP of 24.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenyl]-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium hexahexafluorophosphate is sourced from PubChem (CID 46889623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).