1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene

C32H46 — CID 19983762

IUPAC1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(C#CC3CCC(CCCCC)CC3)cc2)CC1
InChIInChI=1S/C32H46/c1-3-5-7-9-27-11-15-29(16-12-27)19-21-31-23-25-32(26-24-31)22-20-30-17-13-28(14-18-30)10-8-6-4-2/h23-30H,3-18H2,1-2H3
InChIKeySTBSBZAWSOOKLB-UHFFFAOYSA-N
MW430.72 g/mol
LogP9.16
Rot. Bonds8

About 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene

1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene (PubChem CID 19983762) has the molecular formula C32H46 and a molecular weight of 430.72 g/mol. Its IUPAC name is 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
PubChem CID19983762
Molecular FormulaC32H46
Molecular Weight430.72 g/mol
Exact Mass430.36
IUPAC Name1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
SMILESCCCCCC1CCC(C#Cc2ccc(C#CC3CCC(CCCCC)CC3)cc2)CC1
InChIInChI=1S/C32H46/c1-3-5-7-9-27-11-15-29(16-12-27)19-21-31-23-25-32(26-24-31)22-20-30-17-13-28(14-18-30)10-8-6-4-2/h23-30H,3-18H2,1-2H3
InChIKeySTBSBZAWSOOKLB-UHFFFAOYSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 88624426
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376296
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
CID 19984662
1-heptoxy-4-[(E)-6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424848
1-ethoxy-4-[6-(4-hexylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 54285744

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene?
The IUPAC name of 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene (CID 19983762) is 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene.
What is the SMILES notation for 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene?
The canonical SMILES for 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene is CCCCCC1CCC(C#Cc2ccc(C#CC3CCC(CCCCC)CC3)cc2)CC1.
What is the InChIKey of 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene?
The InChIKey is STBSBZAWSOOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46/c1-3-5-7-9-27-11-15-29(16-12-27)19-21-31-23-25-32(26-24-31)22-20-30-17-13-28(14-18-30)10-8-6-4-2/h23-30H,3-18H2,1-2H3.
What are the key properties of 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene?
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene has a molecular weight of 430.72 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene is sourced from PubChem (CID 19983762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).