2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile

C21H26N2 — CID 101244803

IUPAC2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC(=C2CCC(=C3CCCCC3)CC2)CC1
InChIInChI=1S/C21H26N2/c22-14-21(15-23)20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13H2
InChIKeyCMNGLUASMDYYRQ-UHFFFAOYSA-N
MW306.45 g/mol
LogP6.04
Rot. Bonds

About 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile

2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile (PubChem CID 101244803) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile
PubChem CID101244803
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC(=C2CCC(=C3CCCCC3)CC2)CC1
InChIInChI=1S/C21H26N2/c22-14-21(15-23)20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13H2
InChIKeyCMNGLUASMDYYRQ-UHFFFAOYSA-N
XLogP6.04
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile?
The IUPAC name of 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile (CID 101244803) is 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile?
The canonical SMILES for 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile is N#CC(C#N)=C1CCC(=C2CCC(=C3CCCCC3)CC2)CC1.
What is the InChIKey of 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile?
The InChIKey is CMNGLUASMDYYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c22-14-21(15-23)20-12-10-19(11-13-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13H2.
What are the key properties of 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile?
2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile has a molecular weight of 306.45 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexylidenecyclohexylidene)cyclohexylidene]propanedinitrile is sourced from PubChem (CID 101244803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).