4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile

C29H43N — CID 139837189

IUPAC4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
SMILESCCCCCCC1CCC(C2CCC3CC(c4ccc(C#N)cc4)CCC3C2)CC1
InChIInChI=1S/C29H43N/c1-2-3-4-5-6-22-7-11-24(12-8-22)26-15-17-29-20-27(16-18-28(29)19-26)25-13-9-23(21-30)10-14-25/h9-10,13-14,22,24,26-29H,2-8,11-12,15-20H2,1H3
InChIKeyVQCFDUFHSLKPPU-UHFFFAOYSA-N
MW405.67 g/mol
LogP8.64
Rot. Bonds7

About 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile

4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile (PubChem CID 139837189) has the molecular formula C29H43N and a molecular weight of 405.67 g/mol. Its IUPAC name is 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
PubChem CID139837189
Molecular FormulaC29H43N
Molecular Weight405.67 g/mol
Exact Mass405.34
IUPAC Name4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
SMILESCCCCCCC1CCC(C2CCC3CC(c4ccc(C#N)cc4)CCC3C2)CC1
InChIInChI=1S/C29H43N/c1-2-3-4-5-6-22-7-11-24(12-8-22)26-15-17-29-20-27(16-18-28(29)19-26)25-13-9-23(21-30)10-14-25/h9-10,13-14,22,24,26-29H,2-8,11-12,15-20H2,1H3
InChIKeyVQCFDUFHSLKPPU-UHFFFAOYSA-N
XLogP8.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
2-(4-butoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837099
4-[6-[2-(4-methylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837440
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
CID 139865141
(2R,4aR,8aR)-2-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809803
2,6-difluoro-4-[6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile
CID 139837260
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808419
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile (CID 139837189) is 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile is CCCCCCC1CCC(C2CCC3CC(c4ccc(C#N)cc4)CCC3C2)CC1.
What is the InChIKey of 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
The InChIKey is VQCFDUFHSLKPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N/c1-2-3-4-5-6-22-7-11-24(12-8-22)26-15-17-29-20-27(16-18-28(29)19-26)25-13-9-23(21-30)10-14-25/h9-10,13-14,22,24,26-29H,2-8,11-12,15-20H2,1H3.
What are the key properties of 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile?
4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile has a molecular weight of 405.67 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzonitrile is sourced from PubChem (CID 139837189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).