3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile

C24H30N6 — CID 166999538

IUPAC3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile
SMILESN#CCCC1C(CCC#N)C(CCC#N)C(CCC#N)C(CCC#N)C1CCC#N
InChIInChI=1S/C24H30N6/c25-13-1-7-19-20(8-2-14-26)22(10-4-16-28)24(12-6-18-30)23(11-5-17-29)21(19)9-3-15-27/h19-24H,1-12H2
InChIKeyIKJSIIFYCYAEET-UHFFFAOYSA-N
MW402.55 g/mol
LogP5.52
Rot. Bonds12

About 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile

3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile (PubChem CID 166999538) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile
PubChem CID166999538
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC Name3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile
SMILESN#CCCC1C(CCC#N)C(CCC#N)C(CCC#N)C(CCC#N)C1CCC#N
InChIInChI=1S/C24H30N6/c25-13-1-7-19-20(8-2-14-26)22(10-4-16-28)24(12-6-18-30)23(11-5-17-29)21(19)9-3-15-27/h19-24H,1-12H2
InChIKeyIKJSIIFYCYAEET-UHFFFAOYSA-N
XLogP5.52
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile?
The IUPAC name of 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile (CID 166999538) is 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile.
What is the SMILES notation for 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile?
The canonical SMILES for 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile is N#CCCC1C(CCC#N)C(CCC#N)C(CCC#N)C(CCC#N)C1CCC#N.
What is the InChIKey of 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile?
The InChIKey is IKJSIIFYCYAEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6/c25-13-1-7-19-20(8-2-14-26)22(10-4-16-28)24(12-6-18-30)23(11-5-17-29)21(19)9-3-15-27/h19-24H,1-12H2.
What are the key properties of 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile?
3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile has a molecular weight of 402.55 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile is sourced from PubChem (CID 166999538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).