(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate

C32H40F8NO8P — CID 10941670

IUPAC(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.Fc1cc(F)cc(C[NH2+]Cc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1
InChIInChI=1S/C32H39F2NO8.F6P/c33-27-19-26(20-28(34)22-27)24-35-23-25-5-6-31-32(21-25)43-18-14-39-10-9-37-12-16-41-30-4-2-1-3-29(30)40-15-11-36-7-8-38-13-17-42-31;1-7(2,3,4,5)6/h1-6,19-22,35H,7-18,23-24H2;/q;-1/p+1
InChIKeyFSDIFOPFHDECEH-UHFFFAOYSA-O
MW749.63 g/mol
LogP6.91
Rot. Bonds4

About (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate

(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate (PubChem CID 10941670) has the molecular formula C32H40F8NO8P and a molecular weight of 749.63 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate
PubChem CID10941670
Molecular FormulaC32H40F8NO8P
Molecular Weight749.63 g/mol
Exact Mass749.24
IUPAC Name(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.Fc1cc(F)cc(C[NH2+]Cc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1
InChIInChI=1S/C32H39F2NO8.F6P/c33-27-19-26(20-28(34)22-27)24-35-23-25-5-6-31-32(21-25)43-18-14-39-10-9-37-12-16-41-30-4-2-1-3-29(30)40-15-11-36-7-8-38-13-17-42-31;1-7(2,3,4,5)6/h1-6,19-22,35H,7-18,23-24H2;/q;-1/p+1
InChIKeyFSDIFOPFHDECEH-UHFFFAOYSA-O
XLogP6.91
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.63
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate?
The IUPAC name of (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate (CID 10941670) is (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate.
What is the SMILES notation for (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate?
The canonical SMILES for (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.Fc1cc(F)cc(C[NH2+]Cc2ccc3c(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1.
What is the InChIKey of (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate?
The InChIKey is FSDIFOPFHDECEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39F2NO8.F6P/c33-27-19-26(20-28(34)22-27)24-35-23-25-5-6-31-32(21-25)43-18-14-39-10-9-37-12-16-41-30-4-2-1-3-29(30)40-15-11-36-7-8-38-13-17-42-31;1-7(2,3,4,5)6/h1-6,19-22,35H,7-18,23-24H2;/q;-1/p+1.
What are the key properties of (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate?
(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate has a molecular weight of 749.63 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)azanium hexafluorophosphate is sourced from PubChem (CID 10941670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).