1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene

C29H38 — CID 23391100

IUPAC1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3ccc(CCCC)cc3)cc2)CC1
InChIInChI=1S/C29H38/c1-3-5-7-9-25-16-20-28(21-17-25)29-22-18-27(19-23-29)15-14-26-12-10-24(11-13-26)8-6-4-2/h10-13,18-19,22-23,25,28H,3-9,16-17,20-21H2,1-2H3
InChIKeyRSCLNNRILOEFFB-UHFFFAOYSA-N
MW386.62 g/mol
LogP8.28
Rot. Bonds8

About 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene

1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 23391100) has the molecular formula C29H38 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID23391100
Molecular FormulaC29H38
Molecular Weight386.62 g/mol
Exact Mass386.30
IUPAC Name1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3ccc(CCCC)cc3)cc2)CC1
InChIInChI=1S/C29H38/c1-3-5-7-9-25-16-20-28(21-17-25)29-22-18-27(19-23-29)15-14-26-12-10-24(11-13-26)8-6-4-2/h10-13,18-19,22-23,25,28H,3-9,16-17,20-21H2,1-2H3
InChIKeyRSCLNNRILOEFFB-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 58.28
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

2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
5-hexyl-2-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]pyrimidine
CID 19984809
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (CID 23391100) is 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is CCCCCC1CCC(c2ccc(C#Cc3ccc(CCCC)cc3)cc2)CC1.
What is the InChIKey of 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is RSCLNNRILOEFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38/c1-3-5-7-9-25-16-20-28(21-17-25)29-22-18-27(19-23-29)15-14-26-12-10-24(11-13-26)8-6-4-2/h10-13,18-19,22-23,25,28H,3-9,16-17,20-21H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 386.62 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 23391100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).