1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene

C26H21F2NS — CID 171752347

IUPAC1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C26H21F2NS/c1-2-3-4-5-20-16-25(27)24(26(28)17-20)15-8-19-6-9-21(10-7-19)22-11-13-23(14-12-22)29-18-30/h6-7,9-14,16-17H,2-5H2,1H3
InChIKeyATRPSNYQLQBRNN-UHFFFAOYSA-N
MW417.52 g/mol
LogP7.50
Rot. Bonds6

About 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene

1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene (PubChem CID 171752347) has the molecular formula C26H21F2NS and a molecular weight of 417.52 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
PubChem CID171752347
Molecular FormulaC26H21F2NS
Molecular Weight417.52 g/mol
Exact Mass417.14
IUPAC Name1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1
InChIInChI=1S/C26H21F2NS/c1-2-3-4-5-20-16-25(27)24(26(28)17-20)15-8-19-6-9-21(10-7-19)22-11-13-23(14-12-22)29-18-30/h6-7,9-14,16-17H,2-5H2,1H3
InChIKeyATRPSNYQLQBRNN-UHFFFAOYSA-N
XLogP7.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 57.50
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

5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609
5-butyl-2-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-1,3-difluorobenzene
CID 171752246
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene?
The IUPAC name of 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene (CID 171752347) is 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene.
What is the SMILES notation for 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene?
The canonical SMILES for 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene is CCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)cc3)cc2)c(F)c1.
What is the InChIKey of 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene?
The InChIKey is ATRPSNYQLQBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NS/c1-2-3-4-5-20-16-25(27)24(26(28)17-20)15-8-19-6-9-21(10-7-19)22-11-13-23(14-12-22)29-18-30/h6-7,9-14,16-17H,2-5H2,1H3.
What are the key properties of 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene?
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene has a molecular weight of 417.52 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene is sourced from PubChem (CID 171752347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).