2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene

C34H40O3P2 — CID 100957246

IUPAC2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene
SMILESO=P(CCOP(=O)(CCc1ccccc1)CCc1ccccc1)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C34H40O3P2/c35-38(26-21-31-13-5-1-6-14-31,27-22-32-15-7-2-8-16-32)30-25-37-39(36,28-23-33-17-9-3-10-18-33)29-24-34-19-11-4-12-20-34/h1-20H,21-30H2
InChIKeyIGTOHWFSZOSDNT-UHFFFAOYSA-N
MW558.64 g/mol
LogP8.61
Rot. Bonds16

About 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene

2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene (PubChem CID 100957246) has the molecular formula C34H40O3P2 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene.

Molecular Properties

Compound Name2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene
PubChem CID100957246
Molecular FormulaC34H40O3P2
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene
SMILESO=P(CCOP(=O)(CCc1ccccc1)CCc1ccccc1)(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C34H40O3P2/c35-38(26-21-31-13-5-1-6-14-31,27-22-32-15-7-2-8-16-32)30-25-37-39(36,28-23-33-17-9-3-10-18-33)29-24-34-19-11-4-12-20-34/h1-20H,21-30H2
InChIKeyIGTOHWFSZOSDNT-UHFFFAOYSA-N
XLogP8.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
2-bromoethoxy(2-phenylethyl)phosphinic acid
CID 174777902
butoxy(2-phenylethyl)phosphinic acid
CID 150976148
2-diethoxyphosphorylethylbenzene
CID 3448525
2-dichlorophosphorylethylbenzene
CID 15169214
[chlorooxy(2-phenylethyl)phosphoryl] hypochlorite
CID 162515513
2-[ethoxy(methyl)phosphoryl]ethylbenzene
CID 141455877
2-[di(propan-2-yloxy)phosphorylmethyl-propan-2-yloxyphosphoryl]ethylbenzene
CID 14248167
[hydroxy(2-phenylethyl)phosphoryl]formic acid
CID 69405500
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490
12-phenyldodecyl dihydrogen phosphate
CID 70388670
2-methoxyethylbenzene
CID 19089

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene?
The IUPAC name of 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene (CID 100957246) is 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene.
What is the SMILES notation for 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene?
The canonical SMILES for 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene is O=P(CCOP(=O)(CCc1ccccc1)CCc1ccccc1)(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene?
The InChIKey is IGTOHWFSZOSDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O3P2/c35-38(26-21-31-13-5-1-6-14-31,27-22-32-15-7-2-8-16-32)30-25-37-39(36,28-23-33-17-9-3-10-18-33)29-24-34-19-11-4-12-20-34/h1-20H,21-30H2.
What are the key properties of 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene?
2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene has a molecular weight of 558.64 g/mol, XLogP of 8.61, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-phenylethyl)phosphoryloxy]ethyl-(2-phenylethyl)phosphoryl]ethylbenzene is sourced from PubChem (CID 100957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).