6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene

C23H21NS — CID 177335920

IUPAC6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
SMILESCCCCCc1ccc(C#CC2=Cc3ccc(N=C=S)cc3C2)cc1
InChIInChI=1S/C23H21NS/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-14-21-12-13-23(24-17-25)16-22(21)15-20/h6-9,12-14,16H,2-5,15H2,1H3
InChIKeyWFXXNOLGAXWXJJ-UHFFFAOYSA-N
MW343.50 g/mol
LogP6.14
Rot. Bonds5

About 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene

6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene (PubChem CID 177335920) has the molecular formula C23H21NS and a molecular weight of 343.50 g/mol. Its IUPAC name is 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene.

Molecular Properties

Compound Name6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
PubChem CID177335920
Molecular FormulaC23H21NS
Molecular Weight343.50 g/mol
Exact Mass343.14
IUPAC Name6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
SMILESCCCCCc1ccc(C#CC2=Cc3ccc(N=C=S)cc3C2)cc1
InChIInChI=1S/C23H21NS/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-14-21-12-13-23(24-17-25)16-22(21)15-20/h6-9,12-14,16H,2-5,15H2,1H3
InChIKeyWFXXNOLGAXWXJJ-UHFFFAOYSA-N
XLogP6.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-butylphenyl)ethynyl]-6-(4-isothiocyanatophenyl)-1H-indene
CID 177335889
6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
CID 177335914
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
CID 164525972
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
CID 177335887
7-[2-(4-dodecylphenyl)ethynyl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 159444791
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene?
The IUPAC name of 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene (CID 177335920) is 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene.
What is the SMILES notation for 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene?
The canonical SMILES for 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene is CCCCCc1ccc(C#CC2=Cc3ccc(N=C=S)cc3C2)cc1.
What is the InChIKey of 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene?
The InChIKey is WFXXNOLGAXWXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NS/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-14-21-12-13-23(24-17-25)16-22(21)15-20/h6-9,12-14,16H,2-5,15H2,1H3.
What are the key properties of 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene?
6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene has a molecular weight of 343.50 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene is sourced from PubChem (CID 177335920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).