2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene

C31H47Cl — CID 19984662

IUPAC2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
SMILESCCCCCCC1CCC(C2CCC(C#Cc3ccc(CCCCC)c(Cl)c3)CC2)CC1
InChIInChI=1S/C31H47Cl/c1-3-5-7-9-10-25-14-19-28(20-15-25)29-21-16-26(17-22-29)12-13-27-18-23-30(31(32)24-27)11-8-6-4-2/h18,23-26,28-29H,3-11,14-17,19-22H2,1-2H3
InChIKeyRZMDFNBVPCFXJM-UHFFFAOYSA-N
MW455.17 g/mol
LogP10.01
Rot. Bonds10

About 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene

2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene (PubChem CID 19984662) has the molecular formula C31H47Cl and a molecular weight of 455.17 g/mol. Its IUPAC name is 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene.

Molecular Properties

Compound Name2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
PubChem CID19984662
Molecular FormulaC31H47Cl
Molecular Weight455.17 g/mol
Exact Mass454.34
IUPAC Name2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
SMILESCCCCCCC1CCC(C2CCC(C#Cc3ccc(CCCCC)c(Cl)c3)CC2)CC1
InChIInChI=1S/C31H47Cl/c1-3-5-7-9-10-25-14-19-28(20-15-25)29-21-16-26(17-22-29)12-13-27-18-23-30(31(32)24-27)11-8-6-4-2/h18,23-26,28-29H,3-11,14-17,19-22H2,1-2H3
InChIKeyRZMDFNBVPCFXJM-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.17
LogP ≤ 510.01
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-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
4-[2-(4-butylcyclohexyl)ethynyl]-2-chloro-1-(4-pentylphenyl)benzene;2-chloro-4-[2-(4-pentylcyclohexyl)ethynyl]-1-(4-pentylphenyl)benzene
CID 70382514
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
CID 19846828
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2-chloro-1-propylbenzene
CID 19983677
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-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene?
The IUPAC name of 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene (CID 19984662) is 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene.
What is the SMILES notation for 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene?
The canonical SMILES for 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene is CCCCCCC1CCC(C2CCC(C#Cc3ccc(CCCCC)c(Cl)c3)CC2)CC1.
What is the InChIKey of 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene?
The InChIKey is RZMDFNBVPCFXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47Cl/c1-3-5-7-9-10-25-14-19-28(20-15-25)29-21-16-26(17-22-29)12-13-27-18-23-30(31(32)24-27)11-8-6-4-2/h18,23-26,28-29H,3-11,14-17,19-22H2,1-2H3.
What are the key properties of 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene?
2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene has a molecular weight of 455.17 g/mol, XLogP of 10.01, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene is sourced from PubChem (CID 19984662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).