1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate

C48H54F12N2O8P2 — CID 11520940

IUPAC1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H22N2.C24H32O8.2F6P/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-7(2,3,4,5)6/h1-18H,19-20H2;1-8H,9-20H2;;/q+2;;2*-1
InChIKeyQKHKFWBZYKTPSS-UHFFFAOYSA-N
MW1076.89 g/mol
LogP13.77
Rot. Bonds5

About 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate

1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate (PubChem CID 11520940) has the molecular formula C48H54F12N2O8P2 and a molecular weight of 1076.89 g/mol. Its IUPAC name is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate.

Molecular Properties

Compound Name1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
PubChem CID11520940
Molecular FormulaC48H54F12N2O8P2
Molecular Weight1076.89 g/mol
Exact Mass1076.32
IUPAC Name1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H22N2.C24H32O8.2F6P/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-7(2,3,4,5)6/h1-18H,19-20H2;1-8H,9-20H2;;/q+2;;2*-1
InChIKeyQKHKFWBZYKTPSS-UHFFFAOYSA-N
XLogP13.77
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.89
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate with MolForge

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Related Compounds

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CID 87383989
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The IUPAC name of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate (CID 11520940) is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate.
What is the SMILES notation for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The canonical SMILES for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The InChIKey is QKHKFWBZYKTPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2.C24H32O8.2F6P/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;2*1-7(2,3,4,5)6/h1-18H,19-20H2;1-8H,9-20H2;;/q+2;;2*-1.
What are the key properties of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate has a molecular weight of 1076.89 g/mol, XLogP of 13.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate is sourced from PubChem (CID 11520940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).