6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene

C29H23F2NS — CID 177335914

IUPAC6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
SMILESCCCCCc1ccc(C#CC2=Cc3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3C2)cc1
InChIInChI=1S/C29H23F2NS/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-14-23-12-13-24(16-25(23)15-22)26-17-27(30)29(32-19-33)28(31)18-26/h6-9,12-14,16-18H,2-5,15H2,1H3
InChIKeyDFHIWPGUXLBZBS-UHFFFAOYSA-N
MW455.57 g/mol
LogP8.09
Rot. Bonds6

About 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene

6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene (PubChem CID 177335914) has the molecular formula C29H23F2NS and a molecular weight of 455.57 g/mol. Its IUPAC name is 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene.

Molecular Properties

Compound Name6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
PubChem CID177335914
Molecular FormulaC29H23F2NS
Molecular Weight455.57 g/mol
Exact Mass455.15
IUPAC Name6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
SMILESCCCCCc1ccc(C#CC2=Cc3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3C2)cc1
InChIInChI=1S/C29H23F2NS/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-14-23-12-13-24(16-25(23)15-22)26-17-27(30)29(32-19-33)28(31)18-26/h6-9,12-14,16-18H,2-5,15H2,1H3
InChIKeyDFHIWPGUXLBZBS-UHFFFAOYSA-N
XLogP8.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 58.09
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-isothiocyanato-2-[2-(4-pentylphenyl)ethynyl]-1H-indene
CID 177335920
2-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]-6-(3,5-difluoro-4-isothiocyanatophenyl)-1H-indene
CID 177335887
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
CID 171752392
6-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethyl]-3-methylphenyl]-2-propyl-1H-indene
CID 174351492
[2,6-difluoro-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217603

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene?
The IUPAC name of 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene (CID 177335914) is 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene.
What is the SMILES notation for 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene?
The canonical SMILES for 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene is CCCCCc1ccc(C#CC2=Cc3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3C2)cc1.
What is the InChIKey of 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene?
The InChIKey is DFHIWPGUXLBZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2NS/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-14-23-12-13-24(16-25(23)15-22)26-17-27(30)29(32-19-33)28(31)18-26/h6-9,12-14,16-18H,2-5,15H2,1H3.
What are the key properties of 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene?
6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene has a molecular weight of 455.57 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluoro-4-isothiocyanatophenyl)-2-[2-(4-pentylphenyl)ethynyl]-1H-indene is sourced from PubChem (CID 177335914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).