[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate

C26H23NS — CID 167217974

IUPAC[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(SC#N)cc3)cc2)cc1
InChIInChI=1S/C26H23NS/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)28-20-27/h6-9,12-19H,2-5H2,1H3
InChIKeyKBWWGZCJGGKUSH-UHFFFAOYSA-N
MW381.54 g/mol
LogP7.06
Rot. Bonds6

About [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate

[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate (PubChem CID 167217974) has the molecular formula C26H23NS and a molecular weight of 381.54 g/mol. Its IUPAC name is [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
PubChem CID167217974
Molecular FormulaC26H23NS
Molecular Weight381.54 g/mol
Exact Mass381.16
IUPAC Name[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
SMILESCCCCCc1ccc(C#Cc2ccc(-c3ccc(SC#N)cc3)cc2)cc1
InChIInChI=1S/C26H23NS/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)28-20-27/h6-9,12-19H,2-5H2,1H3
InChIKeyKBWWGZCJGGKUSH-UHFFFAOYSA-N
XLogP7.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603
[2,3,5,6-tetrafluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]phenyl] thiocyanate
CID 170190239
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
CID 20673193

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate?
The IUPAC name of [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate (CID 167217974) is [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate.
What is the SMILES notation for [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate?
The canonical SMILES for [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate is CCCCCc1ccc(C#Cc2ccc(-c3ccc(SC#N)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate?
The InChIKey is KBWWGZCJGGKUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NS/c1-2-3-4-5-21-6-8-22(9-7-21)10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)28-20-27/h6-9,12-19H,2-5H2,1H3.
What are the key properties of [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate?
[4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate has a molecular weight of 381.54 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate is sourced from PubChem (CID 167217974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).