2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)

C26H35NOW — CID 158682313

IUPAC2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
SMILESCC.CC.[CH2-]C(=O)C(C#N)=C(c1ccccc1)c1ccccc1.[CH2-]C(C)CC.[W+2]
InChIInChI=1S/C17H12NO.C5H11.2C2H6.W/c1-13(19)16(12-18)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-4-5(2)3;2*1-2;/h2-11H,1H2;5H,2,4H2,1,3H3;2*1-2H3;/q2*-1;;;+2
InChIKeyIFHDJUWJOFDAKT-UHFFFAOYSA-N
MW561.41 g/mol
LogP7.33
Rot. Bonds4

About 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)

2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+) (PubChem CID 158682313) has the molecular formula C26H35NOW and a molecular weight of 561.41 g/mol. Its IUPAC name is 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+).

Molecular Properties

Compound Name2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
PubChem CID158682313
Molecular FormulaC26H35NOW
Molecular Weight561.41 g/mol
Exact Mass561.22
IUPAC Name2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
SMILESCC.CC.[CH2-]C(=O)C(C#N)=C(c1ccccc1)c1ccccc1.[CH2-]C(C)CC.[W+2]
InChIInChI=1S/C17H12NO.C5H11.2C2H6.W/c1-13(19)16(12-18)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-4-5(2)3;2*1-2;/h2-11H,1H2;5H,2,4H2,1,3H3;2*1-2H3;/q2*-1;;;+2
InChIKeyIFHDJUWJOFDAKT-UHFFFAOYSA-N
XLogP7.33
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.41
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
CID 67281857
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
CID 95004841
2-[(2-cyano-3,3-diphenylprop-2-enoyl)oxymethylidene]-4-hydroxypentanoic acid
CID 70540371
2-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
(E)-2-benzoyl-3-methylpent-2-enenitrile
CID 13227884
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile
CID 89207039

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)?
The IUPAC name of 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+) (CID 158682313) is 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+).
What is the SMILES notation for 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)?
The canonical SMILES for 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+) is CC.CC.[CH2-]C(=O)C(C#N)=C(c1ccccc1)c1ccccc1.[CH2-]C(C)CC.[W+2].
What is the InChIKey of 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)?
The InChIKey is IFHDJUWJOFDAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12NO.C5H11.2C2H6.W/c1-13(19)16(12-18)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-4-5(2)3;2*1-2;/h2-11H,1H2;5H,2,4H2,1,3H3;2*1-2H3;/q2*-1;;;+2.
What are the key properties of 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)?
2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+) has a molecular weight of 561.41 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+) is sourced from PubChem (CID 158682313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).