bis[(4-formylphenyl)methyl]azanium hexafluorophosphate

C16H16F6NO2P — CID 24900122

IUPACbis[(4-formylphenyl)methyl]azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=Cc1ccc(C[NH2+]Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C16H15NO2.F6P/c18-11-15-5-1-13(2-6-15)9-17-10-14-3-7-16(12-19)8-4-14;1-7(2,3,4,5)6/h1-8,11-12,17H,9-10H2;/q;-1/p+1
InChIKeyDQNSGPUOJYCCLY-UHFFFAOYSA-O
MW399.27 g/mol
LogP4.96
Rot. Bonds6

About bis[(4-formylphenyl)methyl]azanium hexafluorophosphate

bis[(4-formylphenyl)methyl]azanium hexafluorophosphate (PubChem CID 24900122) has the molecular formula C16H16F6NO2P and a molecular weight of 399.27 g/mol. Its IUPAC name is bis[(4-formylphenyl)methyl]azanium hexafluorophosphate.

Molecular Properties

Compound Namebis[(4-formylphenyl)methyl]azanium hexafluorophosphate
PubChem CID24900122
Molecular FormulaC16H16F6NO2P
Molecular Weight399.27 g/mol
Exact Mass399.08
IUPAC Namebis[(4-formylphenyl)methyl]azanium hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O=Cc1ccc(C[NH2+]Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C16H15NO2.F6P/c18-11-15-5-1-13(2-6-15)9-17-10-14-3-7-16(12-19)8-4-14;1-7(2,3,4,5)6/h1-8,11-12,17H,9-10H2;/q;-1/p+1
InChIKeyDQNSGPUOJYCCLY-UHFFFAOYSA-O
XLogP4.96
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(4-formylphenyl)methyl]azanium hexafluorophosphate?
The IUPAC name of bis[(4-formylphenyl)methyl]azanium hexafluorophosphate (CID 24900122) is bis[(4-formylphenyl)methyl]azanium hexafluorophosphate.
What is the SMILES notation for bis[(4-formylphenyl)methyl]azanium hexafluorophosphate?
The canonical SMILES for bis[(4-formylphenyl)methyl]azanium hexafluorophosphate is F[P-](F)(F)(F)(F)F.O=Cc1ccc(C[NH2+]Cc2ccc(C=O)cc2)cc1.
What is the InChIKey of bis[(4-formylphenyl)methyl]azanium hexafluorophosphate?
The InChIKey is DQNSGPUOJYCCLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15NO2.F6P/c18-11-15-5-1-13(2-6-15)9-17-10-14-3-7-16(12-19)8-4-14;1-7(2,3,4,5)6/h1-8,11-12,17H,9-10H2;/q;-1/p+1.
What are the key properties of bis[(4-formylphenyl)methyl]azanium hexafluorophosphate?
bis[(4-formylphenyl)methyl]azanium hexafluorophosphate has a molecular weight of 399.27 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-formylphenyl)methyl]azanium hexafluorophosphate is sourced from PubChem (CID 24900122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).