4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene

C59H76Cl2 — CID 70382514

IUPAC4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(C#CC3CCC(CCCC)CC3)cc2Cl)cc1.CCCCCc1ccc(-c2ccc(C#CC3CCC(CCCCC)CC3)cc2Cl)cc1
InChIInChI=1S/C30H39Cl.C29H37Cl/c1-3-5-7-9-24-11-13-26(14-12-24)15-16-27-19-22-29(30(31)23-27)28-20-17-25(18-21-28)10-8-6-4-2;1-3-5-7-9-24-16-19-27(20-17-24)28-21-18-26(22-29(28)30)15-14-25-12-10-23(11-13-25)8-6-4-2/h17-24,26H,3-14H2,1-2H3;16-23,25H,3-13H2,1-2H3
InChIKeyZCKDUVXUTSMYFN-UHFFFAOYSA-N
MW856.16 g/mol
LogP18.57
Rot. Bonds17

About 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene

4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene (PubChem CID 70382514) has the molecular formula C59H76Cl2 and a molecular weight of 856.16 g/mol. Its IUPAC name is 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
PubChem CID70382514
Molecular FormulaC59H76Cl2
Molecular Weight856.16 g/mol
Exact Mass854.53
IUPAC Name4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(C#CC3CCC(CCCC)CC3)cc2Cl)cc1.CCCCCc1ccc(-c2ccc(C#CC3CCC(CCCCC)CC3)cc2Cl)cc1
InChIInChI=1S/C30H39Cl.C29H37Cl/c1-3-5-7-9-24-11-13-26(14-12-24)15-16-27-19-22-29(30(31)23-27)28-20-17-25(18-21-28)10-8-6-4-2;1-3-5-7-9-24-16-19-27(20-17-24)28-21-18-26(22-29(28)30)15-14-25-12-10-23(11-13-25)8-6-4-2/h17-24,26H,3-14H2,1-2H3;16-23,25H,3-13H2,1-2H3
InChIKeyZCKDUVXUTSMYFN-UHFFFAOYSA-N
XLogP18.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.16
LogP ≤ 518.57
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'}

Analyze 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene with MolForge

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Related Compounds

1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
CID 19984662
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011
1-pentyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]benzene
CID 19424858
1-[(E)-6-(4-butylcyclohexyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 19424947
4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene
CID 19983677
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-chloro-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965949
5-(2-chloro-4-pentylphenyl)-2-[(4-pentylcyclohexyl)methoxy]pyrimidine
CID 19008168

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene?
The IUPAC name of 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene (CID 70382514) is 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene.
What is the SMILES notation for 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene?
The canonical SMILES for 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2ccc(C#CC3CCC(CCCC)CC3)cc2Cl)cc1.CCCCCc1ccc(-c2ccc(C#CC3CCC(CCCCC)CC3)cc2Cl)cc1.
What is the InChIKey of 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene?
The InChIKey is ZCKDUVXUTSMYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl.C29H37Cl/c1-3-5-7-9-24-11-13-26(14-12-24)15-16-27-19-22-29(30(31)23-27)28-20-17-25(18-21-28)10-8-6-4-2;1-3-5-7-9-24-16-19-27(20-17-24)28-21-18-26(22-29(28)30)15-14-25-12-10-23(11-13-25)8-6-4-2/h17-24,26H,3-14H2,1-2H3;16-23,25H,3-13H2,1-2H3.
What are the key properties of 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene?
4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene has a molecular weight of 856.16 g/mol, XLogP of 18.57, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene is sourced from PubChem (CID 70382514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).