1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene

C38H46 — CID 19790521

IUPAC1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
SMILESCCCCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H46/c1-3-5-7-9-10-11-12-14-16-34-19-23-36(24-20-34)26-28-38-31-29-37(30-32-38)27-25-35-21-17-33(18-22-35)15-13-8-6-4-2/h17-24,29-32H,3-16H2,1-2H3
InChIKeyRTQSTTYDHRZPOS-UHFFFAOYSA-N
MW502.79 g/mol
LogP10.29
Rot. Bonds14

About 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene (PubChem CID 19790521) has the molecular formula C38H46 and a molecular weight of 502.79 g/mol. Its IUPAC name is 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
PubChem CID19790521
Molecular FormulaC38H46
Molecular Weight502.79 g/mol
Exact Mass502.36
IUPAC Name1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
SMILESCCCCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H46/c1-3-5-7-9-10-11-12-14-16-34-19-23-36(24-20-34)26-28-38-31-29-37(30-32-38)27-25-35-21-17-33(18-22-35)15-13-8-6-4-2/h17-24,29-32H,3-16H2,1-2H3
InChIKeyRTQSTTYDHRZPOS-UHFFFAOYSA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 510.29
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

1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene (CID 19790521) is 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene is CCCCCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene?
The InChIKey is RTQSTTYDHRZPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46/c1-3-5-7-9-10-11-12-14-16-34-19-23-36(24-20-34)26-28-38-31-29-37(30-32-38)27-25-35-21-17-33(18-22-35)15-13-8-6-4-2/h17-24,29-32H,3-16H2,1-2H3.
What are the key properties of 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene?
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene has a molecular weight of 502.79 g/mol, XLogP of 10.29, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene is sourced from PubChem (CID 19790521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).