tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite

C27H51N6O3P — CID 140987609

IUPACtris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite
SMILESCC(C)N(OP(ON(C(C)C)C(C)(C)C(C)C#N)ON(C(C)C)C(C)(C)C(C)C#N)C(C)(C)C(C)C#N
InChIInChI=1S/C27H51N6O3P/c1-19(2)31(25(10,11)22(7)16-28)34-37(35-32(20(3)4)26(12,13)23(8)17-29)36-33(21(5)6)27(14,15)24(9)18-30/h19-24H,1-15H3
InChIKeyRXFVMDJCJUMVCC-UHFFFAOYSA-N
MW538.72 g/mol
LogP6.95
Rot. Bonds15

About tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite

tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite (PubChem CID 140987609) has the molecular formula C27H51N6O3P and a molecular weight of 538.72 g/mol. Its IUPAC name is tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite.

Molecular Properties

Compound Nametris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite
PubChem CID140987609
Molecular FormulaC27H51N6O3P
Molecular Weight538.72 g/mol
Exact Mass538.38
IUPAC Nametris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite
SMILESCC(C)N(OP(ON(C(C)C)C(C)(C)C(C)C#N)ON(C(C)C)C(C)(C)C(C)C#N)C(C)(C)C(C)C#N
InChIInChI=1S/C27H51N6O3P/c1-19(2)31(25(10,11)22(7)16-28)34-37(35-32(20(3)4)26(12,13)23(8)17-29)36-33(21(5)6)27(14,15)24(9)18-30/h19-24H,1-15H3
InChIKeyRXFVMDJCJUMVCC-UHFFFAOYSA-N
XLogP6.95
TPSA108.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Tris[(4-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite
CID 140987613

Frequently Asked Questions

What is the IUPAC name of tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite?
The IUPAC name of tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite (CID 140987609) is tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite.
What is the SMILES notation for tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite?
The canonical SMILES for tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite is CC(C)N(OP(ON(C(C)C)C(C)(C)C(C)C#N)ON(C(C)C)C(C)(C)C(C)C#N)C(C)(C)C(C)C#N.
What is the InChIKey of tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite?
The InChIKey is RXFVMDJCJUMVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N6O3P/c1-19(2)31(25(10,11)22(7)16-28)34-37(35-32(20(3)4)26(12,13)23(8)17-29)36-33(21(5)6)27(14,15)24(9)18-30/h19-24H,1-15H3.
What are the key properties of tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite?
tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite has a molecular weight of 538.72 g/mol, XLogP of 6.95, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3-cyano-2-methylbutan-2-yl)-propan-2-ylamino] phosphite is sourced from PubChem (CID 140987609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).