1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene

C24H21F2NS — CID 163272910

IUPAC1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C24H21F2NS/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24-22(25)14-21(27-16-28)15-23(24)26/h6-15H,2-5H2,1H3
InChIKeyKURKROVCUJPYII-UHFFFAOYSA-N
MW393.50 g/mol
LogP7.77
Rot. Bonds7

About 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene

1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 163272910) has the molecular formula C24H21F2NS and a molecular weight of 393.50 g/mol. Its IUPAC name is 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
PubChem CID163272910
Molecular FormulaC24H21F2NS
Molecular Weight393.50 g/mol
Exact Mass393.14
IUPAC Name1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCc1ccc(-c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)cc1
InChIInChI=1S/C24H21F2NS/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24-22(25)14-21(27-16-28)15-23(24)26/h6-15H,2-5H2,1H3
InChIKeyKURKROVCUJPYII-UHFFFAOYSA-N
XLogP7.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 57.77
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'}

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Related Compounds

2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
CID 178054517
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
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-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)
CID 163272912
1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
2-(4-isothiocyanatophenyl)-5-(4-undecylphenyl)pyridine
CID 22157225
4-(4-butylphenyl)-2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)benzene
CID 132552752
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene (CID 163272910) is 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3c(F)cc(N=C=S)cc3F)cc2)cc1.
What is the InChIKey of 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is KURKROVCUJPYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NS/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)24-22(25)14-21(27-16-28)15-23(24)26/h6-15H,2-5H2,1H3.
What are the key properties of 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene?
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 393.50 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 163272910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).