[(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel

C16H12N2Ni — CID 154649169

IUPAC[(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel
SMILESC=CC(/C=C/c1c[nH]c2ccc(C#N)cc12)=C\C=[Ni]
InChIInChI=1S/C16H12N2.Ni/c1-3-12(4-2)5-7-14-11-18-16-8-6-13(10-17)9-15(14)16;/h1,3-9,11,18H,2H2;/b7-5+,12-3+;
InChIKeyWTTOJBHYDDYJGD-CDCXDIKFSA-N
MW290.98 g/mol
LogP3.51
Rot. Bonds4

About [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel

[(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel (PubChem CID 154649169) has the molecular formula C16H12N2Ni and a molecular weight of 290.98 g/mol. Its IUPAC name is [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel.

Molecular Properties

Compound Name[(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel
PubChem CID154649169
Molecular FormulaC16H12N2Ni
Molecular Weight290.98 g/mol
Exact Mass290.04
IUPAC Name[(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel
SMILESC=CC(/C=C/c1c[nH]c2ccc(C#N)cc12)=C\C=[Ni]
InChIInChI=1S/C16H12N2.Ni/c1-3-12(4-2)5-7-14-11-18-16-8-6-13(10-17)9-15(14)16;/h1,3-9,11,18H,2H2;/b7-5+,12-3+;
InChIKeyWTTOJBHYDDYJGD-CDCXDIKFSA-N
XLogP3.51
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.98
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750
(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
3-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1H-indole-5-carbonitrile
CID 19591652
tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
CID 67025246
ethane;3-methyl-1H-indole-5-carbonitrile
CID 142817780
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(1-phenylprop-2-enyl)-1H-indole-5-carbonitrile
CID 102393521
3-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-5-carbonitrile
CID 69351268
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915
3-[(E)-1-methylsulfanylbut-1-en-2-yl]-1H-indole-5-carbonitrile
CID 142472389

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel?
The IUPAC name of [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel (CID 154649169) is [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel.
What is the SMILES notation for [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel?
The canonical SMILES for [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel is C=CC(/C=C/c1c[nH]c2ccc(C#N)cc12)=C\C=[Ni].
What is the InChIKey of [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel?
The InChIKey is WTTOJBHYDDYJGD-CDCXDIKFSA-N. The full InChI is InChI=1S/C16H12N2.Ni/c1-3-12(4-2)5-7-14-11-18-16-8-6-13(10-17)9-15(14)16;/h1,3-9,11,18H,2H2;/b7-5+,12-3+;.
What are the key properties of [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel?
[(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel has a molecular weight of 290.98 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-(5-cyano-1H-indol-3-yl)-3-ethenylpenta-2,4-dienylidene]nickel is sourced from PubChem (CID 154649169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).