4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile

C28H39N — CID 70442568

IUPAC4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
SMILESC=CCC1CCC(C2CCC(C3CCC(c4ccc(C#N)cc4)CC3)CC2)CC1
InChIInChI=1S/C28H39N/c1-2-3-21-4-8-23(9-5-21)25-12-16-27(17-13-25)28-18-14-26(15-19-28)24-10-6-22(20-29)7-11-24/h2,6-7,10-11,21,23,25-28H,1,3-5,8-9,12-19H2
InChIKeyDKNLKSLQGZCHLR-UHFFFAOYSA-N
MW389.63 g/mol
LogP8.02
Rot. Bonds5

About 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile

4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile (PubChem CID 70442568) has the molecular formula C28H39N and a molecular weight of 389.63 g/mol. Its IUPAC name is 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
PubChem CID70442568
Molecular FormulaC28H39N
Molecular Weight389.63 g/mol
Exact Mass389.31
IUPAC Name4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
SMILESC=CCC1CCC(C2CCC(C3CCC(c4ccc(C#N)cc4)CC3)CC2)CC1
InChIInChI=1S/C28H39N/c1-2-3-21-4-8-23(9-5-21)25-12-16-27(17-13-25)28-18-14-26(15-19-28)24-10-6-22(20-29)7-11-24/h2,6-7,10-11,21,23,25-28H,1,3-5,8-9,12-19H2
InChIKeyDKNLKSLQGZCHLR-UHFFFAOYSA-N
XLogP8.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[4-(4-cyanophenyl)cyclohexyl]cyclohexyl]but-2-enoic acid
CID 67642810
4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
CID 139870577
4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861
4-[4-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile
CID 70523422
4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile
CID 15051351
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
4-[(4aR,6R,8aR)-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 20809719

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile (CID 70442568) is 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile is C=CCC1CCC(C2CCC(C3CCC(c4ccc(C#N)cc4)CC3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile?
The InChIKey is DKNLKSLQGZCHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N/c1-2-3-21-4-8-23(9-5-21)25-12-16-27(17-13-25)28-18-14-26(15-19-28)24-10-6-22(20-29)7-11-24/h2,6-7,10-11,21,23,25-28H,1,3-5,8-9,12-19H2.
What are the key properties of 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile?
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile has a molecular weight of 389.63 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 70442568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).