2-(tributyl-λ5-phosphanylidene)acetonitrile

C28H56N2P2 — CID 158192317

IUPAC2-(tributyl-λ5-phosphanylidene)acetonitrile
SMILESCCCCP(=CC#N)(CCCC)CCCC.CCCCP(=CC#N)(CCCC)CCCC
InChIInChI=1S/2C14H28NP/c2*1-4-7-11-16(14-10-15,12-8-5-2)13-9-6-3/h2*14H,4-9,11-13H2,1-3H3
InChIKeyFZXJEALDDVEPSV-UHFFFAOYSA-N
MW482.72 g/mol
LogP9.46
Rot. Bonds18

About 2-(tributyl-λ5-phosphanylidene)acetonitrile

2-(tributyl-λ5-phosphanylidene)acetonitrile (PubChem CID 158192317) has the molecular formula C28H56N2P2 and a molecular weight of 482.72 g/mol. Its IUPAC name is 2-(tributyl-λ5-phosphanylidene)acetonitrile.

Molecular Properties

Compound Name2-(tributyl-λ5-phosphanylidene)acetonitrile
PubChem CID158192317
Molecular FormulaC28H56N2P2
Molecular Weight482.72 g/mol
Exact Mass482.39
IUPAC Name2-(tributyl-λ5-phosphanylidene)acetonitrile
SMILESCCCCP(=CC#N)(CCCC)CCCC.CCCCP(=CC#N)(CCCC)CCCC
InChIInChI=1S/2C14H28NP/c2*1-4-7-11-16(14-10-15,12-8-5-2)13-9-6-3/h2*14H,4-9,11-13H2,1-3H3
InChIKeyFZXJEALDDVEPSV-UHFFFAOYSA-N
XLogP9.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(tripropyl-λ5-phosphanylidene)acetonitrile
CID 139776356
dibutylphosphorylformonitrile
CID 23514201
but-2-enylidene(tributyl)-λ5-phosphane
CID 91244080
dibutyl-methyl-methylidene-λ5-phosphane
CID 59603144
hexadecakis(pentane);dihydrate
CID 173099119
hexane;tetrahydrate
CID 174107213
2-ethyl-2-methylhexanenitrile
CID 57197936
1-(tributyl-lambda5-phosphanylidene)heptan-2-one
CID 12796355
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
(E)-undec-2-enenitrile
CID 6538104
1-(tributyl-λ5-phosphanylidene)decan-2-one
CID 21493079
1-cyclopropyl-2-(tributyl-λ5-phosphanylidene)ethanone
CID 176549568

Frequently Asked Questions

What is the IUPAC name of 2-(tributyl-λ5-phosphanylidene)acetonitrile?
The IUPAC name of 2-(tributyl-λ5-phosphanylidene)acetonitrile (CID 158192317) is 2-(tributyl-λ5-phosphanylidene)acetonitrile.
What is the SMILES notation for 2-(tributyl-λ5-phosphanylidene)acetonitrile?
The canonical SMILES for 2-(tributyl-λ5-phosphanylidene)acetonitrile is CCCCP(=CC#N)(CCCC)CCCC.CCCCP(=CC#N)(CCCC)CCCC.
What is the InChIKey of 2-(tributyl-λ5-phosphanylidene)acetonitrile?
The InChIKey is FZXJEALDDVEPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H28NP/c2*1-4-7-11-16(14-10-15,12-8-5-2)13-9-6-3/h2*14H,4-9,11-13H2,1-3H3.
What are the key properties of 2-(tributyl-λ5-phosphanylidene)acetonitrile?
2-(tributyl-λ5-phosphanylidene)acetonitrile has a molecular weight of 482.72 g/mol, XLogP of 9.46, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tributyl-λ5-phosphanylidene)acetonitrile is sourced from PubChem (CID 158192317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).