2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium

C17H35O2P2Y- — CID 157437692

IUPAC2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium
SMILESCC.CC.CP(C)(=O)C(Cc1ccccc1)P(C)(C)=O.[CH3-].[Y]
InChIInChI=1S/C12H20O2P2.2C2H6.CH3.Y/c1-15(2,13)12(16(3,4)14)10-11-8-6-5-7-9-11;2*1-2;;/h5-9,12H,10H2,1-4H3;2*1-2H3;1H3;/q;;;-1;
InChIKeyLUSSWYLUZWKWJU-UHFFFAOYSA-N
MW422.32 g/mol
LogP6.30
Rot. Bonds4

About 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium

2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium (PubChem CID 157437692) has the molecular formula C17H35O2P2Y- and a molecular weight of 422.32 g/mol. Its IUPAC name is 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium.

Molecular Properties

Compound Name2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium
PubChem CID157437692
Molecular FormulaC17H35O2P2Y-
Molecular Weight422.32 g/mol
Exact Mass422.12
IUPAC Name2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium
SMILESCC.CC.CP(C)(=O)C(Cc1ccccc1)P(C)(C)=O.[CH3-].[Y]
InChIInChI=1S/C12H20O2P2.2C2H6.CH3.Y/c1-15(2,13)12(16(3,4)14)10-11-8-6-5-7-9-11;2*1-2;;/h5-9,12H,10H2,1-4H3;2*1-2H3;1H3;/q;;;-1;
InChIKeyLUSSWYLUZWKWJU-UHFFFAOYSA-N
XLogP6.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
2-bromo-3-phenylpropanal;ethane
CID 90858202
ethane;2-methylpropylbenzene
CID 162200929
1,3-diphenylpropan-2-ylazanium chloride
CID 67842912
1-dimethoxyphosphoryl-2-phenylethanamine
CID 12504647
(1-borono-2-phenylethyl)phosphonic acid
CID 100963642
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
(2-diphenylphosphoryl-3-phenylpropyl)benzene
CID 162399003
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
(2R)-2-[[(1S)-1-carboxylato-2-phenylethyl]-hydroxyphosphoryl]-3-phenylpropanoate
CID 8022878

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium?
The IUPAC name of 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium (CID 157437692) is 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium.
What is the SMILES notation for 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium?
The canonical SMILES for 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium is CC.CC.CP(C)(=O)C(Cc1ccccc1)P(C)(C)=O.[CH3-].[Y].
What is the InChIKey of 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium?
The InChIKey is LUSSWYLUZWKWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2P2.2C2H6.CH3.Y/c1-15(2,13)12(16(3,4)14)10-11-8-6-5-7-9-11;2*1-2;;/h5-9,12H,10H2,1-4H3;2*1-2H3;1H3;/q;;;-1;.
What are the key properties of 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium?
2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium has a molecular weight of 422.32 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(dimethylphosphoryl)ethylbenzene;carbanide;ethane;yttrium is sourced from PubChem (CID 157437692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).