1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene

C71H94 — CID 159510660

IUPAC1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(C#CC3=CCC(C4CCC(CCC)CC4)CC3)cc2)cc1.CCCCCCc1ccc(-c2ccc(C#CC3=CCC(C4CCC(CCCC)CC4)CC3)cc2)cc1
InChIInChI=1S/C36H48.C35H46/c1-3-5-7-8-10-30-15-23-34(24-16-30)36-27-19-32(20-28-36)12-11-31-17-25-35(26-18-31)33-21-13-29(14-22-33)9-6-4-2;1-3-5-6-7-9-29-14-22-33(23-15-29)35-26-18-31(19-27-35)11-10-30-16-24-34(25-17-30)32-20-12-28(8-4-2)13-21-32/h15-17,19-20,23-24,27-29,33,35H,3-10,13-14,18,21-22,25-26H2,1-2H3;14-16,18-19,22-23,26-28,32,34H,3-9,12-13,17,20-21,24-25H2,1-2H3
InChIKeyMAOFNTCSRKTTPS-UHFFFAOYSA-N
MW947.53 g/mol
LogP20.71
Rot. Bonds19

About 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene

1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene (PubChem CID 159510660) has the molecular formula C71H94 and a molecular weight of 947.53 g/mol. Its IUPAC name is 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene
PubChem CID159510660
Molecular FormulaC71H94
Molecular Weight947.53 g/mol
Exact Mass946.74
IUPAC Name1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(C#CC3=CCC(C4CCC(CCC)CC4)CC3)cc2)cc1.CCCCCCc1ccc(-c2ccc(C#CC3=CCC(C4CCC(CCCC)CC4)CC3)cc2)cc1
InChIInChI=1S/C36H48.C35H46/c1-3-5-7-8-10-30-15-23-34(24-16-30)36-27-19-32(20-28-36)12-11-31-17-25-35(26-18-31)33-21-13-29(14-22-33)9-6-4-2;1-3-5-6-7-9-29-14-22-33(23-15-29)35-26-18-31(19-27-35)11-10-30-16-24-34(25-17-30)32-20-12-28(8-4-2)13-21-32/h15-17,19-20,23-24,27-29,33,35H,3-10,13-14,18,21-22,25-26H2,1-2H3;14-16,18-19,22-23,26-28,32,34H,3-9,12-13,17,20-21,24-25H2,1-2H3
InChIKeyMAOFNTCSRKTTPS-UHFFFAOYSA-N
XLogP20.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.53
LogP ≤ 520.71
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 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene with MolForge

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Related Compounds

1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19985129
1-butoxy-4-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene;1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 70382598
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-pentylbenzene
CID 19984034
1-fluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984601
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-[2-(4-hexylcyclohexen-1-yl)ethynyl]-4-(4-propylcyclohexyl)benzene
CID 19984087
1-[2-(4-butylcyclohexen-1-yl)ethynyl]-4-(4-propoxyphenyl)benzene;1-propoxy-4-[4-[2-(4-propylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 158916284
1-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19987930
1-fluoro-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984698
1-ethyl-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 18647721
4-(4-butylcyclohexyl)cyclohexene-1-carbonitrile
CID 86197713
1-butoxy-4-[4-[2-(4-pentylcyclohexen-1-yl)ethynyl]phenyl]benzene
CID 19984488

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene?
The IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene (CID 159510660) is 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene.
What is the SMILES notation for 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene?
The canonical SMILES for 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene is CCCCCCc1ccc(-c2ccc(C#CC3=CCC(C4CCC(CCC)CC4)CC3)cc2)cc1.CCCCCCc1ccc(-c2ccc(C#CC3=CCC(C4CCC(CCCC)CC4)CC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene?
The InChIKey is MAOFNTCSRKTTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48.C35H46/c1-3-5-7-8-10-30-15-23-34(24-16-30)36-27-19-32(20-28-36)12-11-31-17-25-35(26-18-31)33-21-13-29(14-22-33)9-6-4-2;1-3-5-6-7-9-29-14-22-33(23-15-29)35-26-18-31(19-27-35)11-10-30-16-24-34(25-17-30)32-20-12-28(8-4-2)13-21-32/h15-17,19-20,23-24,27-29,33,35H,3-10,13-14,18,21-22,25-26H2,1-2H3;14-16,18-19,22-23,26-28,32,34H,3-9,12-13,17,20-21,24-25H2,1-2H3.
What are the key properties of 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene?
1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene has a molecular weight of 947.53 g/mol, XLogP of 20.71, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butylcyclohexyl)cyclohexen-1-yl]ethynyl]-4-(4-hexylphenyl)benzene;1-hexyl-4-[4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethynyl]phenyl]benzene is sourced from PubChem (CID 159510660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).