2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile

C20H21N2OP — CID 57337340

IUPAC2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)C(C)(C)C(C#N)C#N)cc1
InChIInChI=1S/C20H21N2OP/c1-15-5-9-18(10-6-15)24(23,19-11-7-16(2)8-12-19)20(3,4)17(13-21)14-22/h5-12,17H,1-4H3
InChIKeyCALHYIYDBADQQB-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.06
Rot. Bonds4

About 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile

2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile (PubChem CID 57337340) has the molecular formula C20H21N2OP and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile
PubChem CID57337340
Molecular FormulaC20H21N2OP
Molecular Weight336.38 g/mol
Exact Mass336.14
IUPAC Name2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile
SMILESCc1ccc(P(=O)(c2ccc(C)cc2)C(C)(C)C(C#N)C#N)cc1
InChIInChI=1S/C20H21N2OP/c1-15-5-9-18(10-6-15)24(23,19-11-7-16(2)8-12-19)20(3,4)17(13-21)14-22/h5-12,17H,1-4H3
InChIKeyCALHYIYDBADQQB-UHFFFAOYSA-N
XLogP4.06
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.06
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 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile?
The IUPAC name of 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile (CID 57337340) is 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile?
The canonical SMILES for 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile is Cc1ccc(P(=O)(c2ccc(C)cc2)C(C)(C)C(C#N)C#N)cc1.
What is the InChIKey of 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile?
The InChIKey is CALHYIYDBADQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2OP/c1-15-5-9-18(10-6-15)24(23,19-11-7-16(2)8-12-19)20(3,4)17(13-21)14-22/h5-12,17H,1-4H3.
What are the key properties of 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile?
2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile has a molecular weight of 336.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bis(4-methylphenyl)phosphorylpropan-2-yl]propanedinitrile is sourced from PubChem (CID 57337340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).