1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate

C48H52F14N2O8P2 — CID 11622221

IUPAC1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.Fc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(F)cc4)cc3)cc2)cc1.c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H20F2N2.C24H32O8.2F6P/c25-23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(26)8-4-20;1-2-7-24-23(6-1)31-18-14-27-10-8-25-12-16-29-21-4-3-5-22(20-21)30-17-13-26-9-11-28-15-19-32-24;2*1-7(2,3,4,5)6/h1-16H,17-18H2;1-7,20H,8-19H2;;/q+2;;2*-1
InChIKeyLXMKCSGWLABHSK-UHFFFAOYSA-N
MW1112.87 g/mol
LogP14.05
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate

1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate (PubChem CID 11622221) has the molecular formula C48H52F14N2O8P2 and a molecular weight of 1112.87 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
PubChem CID11622221
Molecular FormulaC48H52F14N2O8P2
Molecular Weight1112.87 g/mol
Exact Mass1112.30
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.Fc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(F)cc4)cc3)cc2)cc1.c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H20F2N2.C24H32O8.2F6P/c25-23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(26)8-4-20;1-2-7-24-23(6-1)31-18-14-27-10-8-25-12-16-29-21-4-3-5-22(20-21)30-17-13-26-9-11-28-15-19-32-24;2*1-7(2,3,4,5)6/h1-16H,17-18H2;1-7,20H,8-19H2;;/q+2;;2*-1
InChIKeyLXMKCSGWLABHSK-UHFFFAOYSA-N
XLogP14.05
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.87
LogP ≤ 514.05
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-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate (CID 11622221) is 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]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.Fc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(F)cc4)cc3)cc2)cc1.c1cc2cc(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
The InChIKey is LXMKCSGWLABHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2.C24H32O8.2F6P/c25-23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(26)8-4-20;1-2-7-24-23(6-1)31-18-14-27-10-8-25-12-16-29-21-4-3-5-22(20-21)30-17-13-26-9-11-28-15-19-32-24;2*1-7(2,3,4,5)6/h1-16H,17-18H2;1-7,20H,8-19H2;;/q+2;;2*-1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate?
1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate has a molecular weight of 1112.87 g/mol, XLogP of 14.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;dihexafluorophosphate is sourced from PubChem (CID 11622221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).