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

C26H17F2NS — CID 126621416

IUPAC1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene
SMILESCc1cc(-c2ccccc2)ccc1-c1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C26H17F2NS/c1-17-13-21(18-5-3-2-4-6-18)11-12-23(17)20-9-7-19(8-10-20)22-14-24(27)26(29-16-30)25(28)15-22/h2-15H,1H3
InChIKeyZMIWFXOSLDBUPI-UHFFFAOYSA-N
MW413.49 g/mol
LogP8.01
Rot. Bonds4

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

1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene (PubChem CID 126621416) has the molecular formula C26H17F2NS and a molecular weight of 413.49 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene
PubChem CID126621416
Molecular FormulaC26H17F2NS
Molecular Weight413.49 g/mol
Exact Mass413.10
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene
SMILESCc1cc(-c2ccccc2)ccc1-c1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C26H17F2NS/c1-17-13-21(18-5-3-2-4-6-18)11-12-23(17)20-9-7-19(8-10-20)22-14-24(27)26(29-16-30)25(28)15-22/h2-15H,1H3
InChIKeyZMIWFXOSLDBUPI-UHFFFAOYSA-N
XLogP8.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene (CID 126621416) is 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene is Cc1cc(-c2ccccc2)ccc1-c1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene?
The InChIKey is ZMIWFXOSLDBUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2NS/c1-17-13-21(18-5-3-2-4-6-18)11-12-23(17)20-9-7-19(8-10-20)22-14-24(27)26(29-16-30)25(28)15-22/h2-15H,1H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene has a molecular weight of 413.49 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[4-(2-methyl-4-phenylphenyl)phenyl]benzene is sourced from PubChem (CID 126621416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).