1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile

C44H26F4N2S — CID 158165946

IUPAC1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile
SMILESCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)c(F)c3)cc2)c(F)c1.Cc1ccc(C#Cc2ccc(-c3ccc(C#N)c(F)c3)cc2)cc1
InChIInChI=1S/C22H12F3NS.C22H14FN/c1-14-10-19(23)18(20(24)11-14)8-4-15-2-5-16(6-3-15)17-7-9-22(26-13-27)21(25)12-17;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-13-21(15-24)22(23)14-20/h2-3,5-7,9-12H,1H3;2-5,8-14H,1H3
InChIKeyFWVOAXDMIFBGOJ-UHFFFAOYSA-N
MW690.77 g/mol
LogP11.29
Rot. Bonds3

About 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile

1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile (PubChem CID 158165946) has the molecular formula C44H26F4N2S and a molecular weight of 690.77 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile.

Molecular Properties

Compound Name1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile
PubChem CID158165946
Molecular FormulaC44H26F4N2S
Molecular Weight690.77 g/mol
Exact Mass690.18
IUPAC Name1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile
SMILESCc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)c(F)c3)cc2)c(F)c1.Cc1ccc(C#Cc2ccc(-c3ccc(C#N)c(F)c3)cc2)cc1
InChIInChI=1S/C22H12F3NS.C22H14FN/c1-14-10-19(23)18(20(24)11-14)8-4-15-2-5-16(6-3-15)17-7-9-22(26-13-27)21(25)12-17;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-13-21(15-24)22(23)14-20/h2-3,5-7,9-12H,1H3;2-5,8-14H,1H3
InChIKeyFWVOAXDMIFBGOJ-UHFFFAOYSA-N
XLogP11.29
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.77
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile?
The IUPAC name of 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile (CID 158165946) is 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile.
What is the SMILES notation for 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile?
The canonical SMILES for 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile is Cc1cc(F)c(C#Cc2ccc(-c3ccc(N=C=S)c(F)c3)cc2)c(F)c1.Cc1ccc(C#Cc2ccc(-c3ccc(C#N)c(F)c3)cc2)cc1.
What is the InChIKey of 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile?
The InChIKey is FWVOAXDMIFBGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3NS.C22H14FN/c1-14-10-19(23)18(20(24)11-14)8-4-15-2-5-16(6-3-15)17-7-9-22(26-13-27)21(25)12-17;1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-13-21(15-24)22(23)14-20/h2-3,5-7,9-12H,1H3;2-5,8-14H,1H3.
What are the key properties of 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile?
1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile has a molecular weight of 690.77 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-[4-(3-fluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-5-methylbenzene;2-fluoro-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzonitrile is sourced from PubChem (CID 158165946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).