3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane

C41H59N3O6P2 — CID 158019722

IUPAC3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane
SMILESCCOP(=O)(CCCc1ccccc1)OCC.CCOP(O)OCC.c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C24H27N3.C13H21O3P.C4H11O3P/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24;1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13;1-3-6-8(5)7-4-2/h1-15H,16-21H2;5-7,9-10H,3-4,8,11-12H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyFFXKNIHTOLVDTA-UHFFFAOYSA-N
MW751.89 g/mol
LogP9.54
Rot. Bonds18

About 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane

3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane (PubChem CID 158019722) has the molecular formula C41H59N3O6P2 and a molecular weight of 751.89 g/mol. Its IUPAC name is 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane.

Molecular Properties

Compound Name3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane
PubChem CID158019722
Molecular FormulaC41H59N3O6P2
Molecular Weight751.89 g/mol
Exact Mass751.39
IUPAC Name3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane
SMILESCCOP(=O)(CCCc1ccccc1)OCC.CCOP(O)OCC.c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C24H27N3.C13H21O3P.C4H11O3P/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24;1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13;1-3-6-8(5)7-4-2/h1-15H,16-21H2;5-7,9-10H,3-4,8,11-12H2,1-2H3;5H,3-4H2,1-2H3
InChIKeyFFXKNIHTOLVDTA-UHFFFAOYSA-N
XLogP9.54
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane?
The IUPAC name of 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane (CID 158019722) is 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane.
What is the SMILES notation for 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane?
The canonical SMILES for 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane is CCOP(=O)(CCCc1ccccc1)OCC.CCOP(O)OCC.c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane?
The InChIKey is FFXKNIHTOLVDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3.C13H21O3P.C4H11O3P/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24;1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13;1-3-6-8(5)7-4-2/h1-15H,16-21H2;5-7,9-10H,3-4,8,11-12H2,1-2H3;5H,3-4H2,1-2H3.
What are the key properties of 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane?
3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane has a molecular weight of 751.89 g/mol, XLogP of 9.54, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylpropylbenzene;diethyl hydrogen phosphite;1,3,5-tribenzyl-1,3,5-triazinane is sourced from PubChem (CID 158019722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).