2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

C28H36N4 — CID 15700736

IUPAC2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCCCCCc1cc(=C(C#N)C#N)ccc1=C(C#N)C#N
InChIInChI=1S/C28H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-24(26(20-29)21-30)17-18-28(25)27(22-31)23-32/h17-19H,2-16H2,1H3
InChIKeyJKOPEVIPYLYOON-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.11
Rot. Bonds15

About 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 15700736) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID15700736
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCCCCCCCCCCCCc1cc(=C(C#N)C#N)ccc1=C(C#N)C#N
InChIInChI=1S/C28H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-24(26(20-29)21-30)17-18-28(25)27(22-31)23-32/h17-19H,2-16H2,1H3
InChIKeyJKOPEVIPYLYOON-UHFFFAOYSA-N
XLogP6.11
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318
bis(2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile);1-docosylpyridin-1-ium
CID 23044781
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
1,2-dihexylbenzene;hydrate
CID 172833093
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
4,5-didecylbenzene-1,2-diol
CID 15667809
2-octylphenol;tungsten
CID 157237523
5-hydroxy-2-pentylbenzonitrile
CID 20571558
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 15700736) is 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCCCCCCCCCCCCCc1cc(=C(C#N)C#N)ccc1=C(C#N)C#N.
What is the InChIKey of 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is JKOPEVIPYLYOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-19-24(26(20-29)21-30)17-18-28(25)27(22-31)23-32/h17-19H,2-16H2,1H3.
What are the key properties of 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 428.62 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 15700736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).