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

C27H19F2NS — CID 126621411

IUPAC1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)cc2C)cc1
InChIInChI=1S/C27H19F2NS/c1-17-3-5-21(6-4-17)24-12-11-22(13-18(24)2)19-7-9-20(10-8-19)23-14-25(28)27(30-16-31)26(29)15-23/h3-15H,1-2H3
InChIKeyJIYYKXJSVWEUCM-UHFFFAOYSA-N
MW427.52 g/mol
LogP8.32
Rot. Bonds4

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

1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene (PubChem CID 126621411) has the molecular formula C27H19F2NS and a molecular weight of 427.52 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene
PubChem CID126621411
Molecular FormulaC27H19F2NS
Molecular Weight427.52 g/mol
Exact Mass427.12
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)cc2C)cc1
InChIInChI=1S/C27H19F2NS/c1-17-3-5-21(6-4-17)24-12-11-22(13-18(24)2)19-7-9-20(10-8-19)23-14-25(28)27(30-16-31)26(29)15-23/h3-15H,1-2H3
InChIKeyJIYYKXJSVWEUCM-UHFFFAOYSA-N
XLogP8.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 58.32
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-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene (CID 126621411) is 1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene is Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)cc3)cc2C)cc1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene?
The InChIKey is JIYYKXJSVWEUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2NS/c1-17-3-5-21(6-4-17)24-12-11-22(13-18(24)2)19-7-9-20(10-8-19)23-14-25(28)27(30-16-31)26(29)15-23/h3-15H,1-2H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene?
1,3-difluoro-2-isothiocyanato-5-[4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene has a molecular weight of 427.52 g/mol, XLogP of 8.32, 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-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]benzene is sourced from PubChem (CID 126621411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).