1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one

C48H48N3O3P3 — CID 146286722

IUPAC1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one
SMILESO=C(CCP(c1ccccc1)c1ccccc1)N1CN(C(=O)CCP(c2ccccc2)c2ccccc2)CN(C(=O)CCP(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C48H48N3O3P3/c52-46(31-34-55(40-19-7-1-8-20-40)41-21-9-2-10-22-41)49-37-50(47(53)32-35-56(42-23-11-3-12-24-42)43-25-13-4-14-26-43)39-51(38-49)48(54)33-36-57(44-27-15-5-16-28-44)45-29-17-6-18-30-45/h1-30H,31-39H2
InChIKeyMFLXQGOQFISVAY-UHFFFAOYSA-N
MW807.85 g/mol
LogP6.93
Rot. Bonds15

About 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one

1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one (PubChem CID 146286722) has the molecular formula C48H48N3O3P3 and a molecular weight of 807.85 g/mol. Its IUPAC name is 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one
PubChem CID146286722
Molecular FormulaC48H48N3O3P3
Molecular Weight807.85 g/mol
Exact Mass807.29
IUPAC Name1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one
SMILESO=C(CCP(c1ccccc1)c1ccccc1)N1CN(C(=O)CCP(c2ccccc2)c2ccccc2)CN(C(=O)CCP(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C48H48N3O3P3/c52-46(31-34-55(40-19-7-1-8-20-40)41-21-9-2-10-22-41)49-37-50(47(53)32-35-56(42-23-11-3-12-24-42)43-25-13-4-14-26-43)39-51(38-49)48(54)33-36-57(44-27-15-5-16-28-44)45-29-17-6-18-30-45/h1-30H,31-39H2
InChIKeyMFLXQGOQFISVAY-UHFFFAOYSA-N
XLogP6.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.85
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one?
The IUPAC name of 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one (CID 146286722) is 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one.
What is the SMILES notation for 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one?
The canonical SMILES for 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one is O=C(CCP(c1ccccc1)c1ccccc1)N1CN(C(=O)CCP(c2ccccc2)c2ccccc2)CN(C(=O)CCP(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one?
The InChIKey is MFLXQGOQFISVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N3O3P3/c52-46(31-34-55(40-19-7-1-8-20-40)41-21-9-2-10-22-41)49-37-50(47(53)32-35-56(42-23-11-3-12-24-42)43-25-13-4-14-26-43)39-51(38-49)48(54)33-36-57(44-27-15-5-16-28-44)45-29-17-6-18-30-45/h1-30H,31-39H2.
What are the key properties of 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one?
1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one has a molecular weight of 807.85 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one is sourced from PubChem (CID 146286722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).