(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate

C32H40F8NO8P — CID 11029031

IUPAC(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.Fc1cc(F)cc(C[NH2+]Cc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1
InChIInChI=1S/C32H39F2NO8.F6P/c33-27-17-25(18-28(34)21-27)23-35-24-26-19-29-22-30(20-26)41-14-10-37-6-8-39-12-16-43-32-4-2-1-3-31(32)42-15-11-38-7-5-36-9-13-40-29;1-7(2,3,4,5)6/h1-4,17-22,35H,5-16,23-24H2;/q;-1/p+1
InChIKeyPCSBFBIWUOQKNW-UHFFFAOYSA-O
MW749.63 g/mol
LogP6.91
Rot. Bonds4

About (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate

(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate (PubChem CID 11029031) 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[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate
PubChem CID11029031
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[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.Fc1cc(F)cc(C[NH2+]Cc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1
InChIInChI=1S/C32H39F2NO8.F6P/c33-27-17-25(18-28(34)21-27)23-35-24-26-19-29-22-30(20-26)41-14-10-37-6-8-39-12-16-43-32-4-2-1-3-31(32)42-15-11-38-7-5-36-9-13-40-29;1-7(2,3,4,5)6/h1-4,17-22,35H,5-16,23-24H2;/q;-1/p+1
InChIKeyPCSBFBIWUOQKNW-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[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate with MolForge

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Related Compounds

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1-(4-methoxyphenyl)-N-(3,4,5-trimethoxybenzyl)methanamine
CID 714964
N-[[4-[[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]methyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 162655647
1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxybenzyl)methanamine
CID 738560
1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 16388990
1-(4-fluorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 738557
(3,5-Dimethoxybenzyl)(3-ethoxy-4-methoxybenzyl)amine
CID 738573
(2,3-Dimethoxybenzyl)(3,5-dimethoxybenzyl)amine
CID 775194
(3-Fluorobenzyl)(3,4,5-trimethoxybenzyl)amine
CID 871419
2-(4-fluorophenyl)-N-(3,4,5-trimethoxybenzyl)ethanamine
CID 2053259
N-[[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]-1-phenylmethanamine
CID 16361040

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate?
The IUPAC name of (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate (CID 11029031) is (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate.
What is the SMILES notation for (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate?
The canonical SMILES for (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.Fc1cc(F)cc(C[NH2+]Cc2cc3cc(c2)OCCOCCOCCOc2ccccc2OCCOCCOCCO3)c1.
What is the InChIKey of (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate?
The InChIKey is PCSBFBIWUOQKNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39F2NO8.F6P/c33-27-17-25(18-28(34)21-27)23-35-24-26-19-29-22-30(20-26)41-14-10-37-6-8-39-12-16-43-32-4-2-1-3-31(32)42-15-11-38-7-5-36-9-13-40-29;1-7(2,3,4,5)6/h1-4,17-22,35H,5-16,23-24H2;/q;-1/p+1.
What are the key properties of (3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate?
(3,5-difluorophenyl)methyl-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-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[26.3.1.012,17]dotriaconta-1(32),12,14,16,28,30-hexaen-30-ylmethyl)azanium hexafluorophosphate is sourced from PubChem (CID 11029031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).