ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile

C21H41B2N12P7 — CID 159233864

IUPACethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile
SMILESC.C=CC(C)C#N.C=CCCC#N.CC/B=N/N=B/CCC.[C-]#[N+]C/C=C/C.[H]/N=P/N=P/P=N/P=N/[H].[H]/N=P/N=P/P=N/[H]
InChIInChI=1S/C5H12B2N2.3C5H7N.CH4.H2N4P4.H2N3P3/c1-3-5-7-9-8-6-4-2;1-3-5(2)4-6;1-3-4-5-6-2;1-2-3-4-5-6;;1-5-3-7-8-4-6-2;1-4-3-6-5-2/h3-5H2,1-2H3;3,5H,1H2,2H3;3-4H,5H2,1H3;2H,1,3-4H2;1H4;1-2H;1-2H/b;;4-3+;;;;
InChIKeyKTFPPCRJMLGSEY-FSMVFUEESA-N
MW700.09 g/mol
LogP14.64
Rot. Bonds13

About ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile

ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile (PubChem CID 159233864) has the molecular formula C21H41B2N12P7 and a molecular weight of 700.09 g/mol. Its IUPAC name is ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile.

Molecular Properties

Compound Nameethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile
PubChem CID159233864
Molecular FormulaC21H41B2N12P7
Molecular Weight700.09 g/mol
Exact Mass700.19
IUPAC Nameethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile
SMILESC.C=CC(C)C#N.C=CCCC#N.CC/B=N/N=B/CCC.[C-]#[N+]C/C=C/C.[H]/N=P/N=P/P=N/P=N/[H].[H]/N=P/N=P/P=N/[H]
InChIInChI=1S/C5H12B2N2.3C5H7N.CH4.H2N4P4.H2N3P3/c1-3-5-7-9-8-6-4-2;1-3-5(2)4-6;1-3-4-5-6-2;1-2-3-4-5-6;;1-5-3-7-8-4-6-2;1-4-3-6-5-2/h3-5H2,1-2H3;3,5H,1H2,2H3;3-4H,5H2,1H3;2H,1,3-4H2;1H4;1-2H;1-2H/b;;4-3+;;;;
InChIKeyKTFPPCRJMLGSEY-FSMVFUEESA-N
XLogP14.64
TPSA209.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.09
LogP ≤ 514.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile with MolForge

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Related Compounds

buta-1,3-diene;2-methylbut-3-enenitrile
CID 160597489
3-(hex-5-en-2-ylamino)propanenitrile
CID 104655372
bis(pent-1-ene);pent-2-ene
CID 158608078
7-methyloct-1-en-5-yne
CID 174059005
butanenitrile;ethene;prop-1-ene
CID 134324567
but-1-ene;pentanedinitrile
CID 174847080
(E)-tridec-11-enenitrile
CID 101282243
oct-7-enenitrile
CID 10909562
2-[[(E)-but-2-enyl]amino]propanenitrile
CID 55286362
tetradeca-4,13-dienenitrile
CID 76548823
(111C)pent-1-ene
CID 177423582
(3S)-3-methylhepta-1,6-diene
CID 145257056

Frequently Asked Questions

What is the IUPAC name of ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile?
The IUPAC name of ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile (CID 159233864) is ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile.
What is the SMILES notation for ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile?
The canonical SMILES for ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile is C.C=CC(C)C#N.C=CCCC#N.CC/B=N/N=B/CCC.[C-]#[N+]C/C=C/C.[H]/N=P/N=P/P=N/P=N/[H].[H]/N=P/N=P/P=N/[H].
What is the InChIKey of ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile?
The InChIKey is KTFPPCRJMLGSEY-FSMVFUEESA-N. The full InChI is InChI=1S/C5H12B2N2.3C5H7N.CH4.H2N4P4.H2N3P3/c1-3-5-7-9-8-6-4-2;1-3-5(2)4-6;1-3-4-5-6-2;1-2-3-4-5-6;;1-5-3-7-8-4-6-2;1-4-3-6-5-2/h3-5H2,1-2H3;3,5H,1H2,2H3;3-4H,5H2,1H3;2H,1,3-4H2;1H4;1-2H;1-2H/b;;4-3+;;;;.
What are the key properties of ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile?
ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile has a molecular weight of 700.09 g/mol, XLogP of 14.64, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(propylboranylidenehydrazinylidene)borane;imino(iminophosphanyliminophosphanyl)phosphane;imino-(iminophosphanyliminophosphanylphosphanylideneamino)phosphane;(E)-1-isocyanobut-2-ene;methane;2-methylbut-3-enenitrile;pent-4-enenitrile is sourced from PubChem (CID 159233864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).