[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)

C22H12F2NRuS — CID 165392422

IUPAC[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)
SMILESCc1cc(-c2cc[c-]cc2)ccc1C#Cc1c(F)cc(SC#N)cc1F.[Ru+]
InChIInChI=1S/C22H12F2NS.Ru/c1-15-11-18(17-5-3-2-4-6-17)8-7-16(15)9-10-20-21(23)12-19(26-14-25)13-22(20)24;/h3-8,11-13H,1H3;/q-1;+1
InChIKeyCUMMBVILHGLJOQ-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.71
Rot. Bonds2

About [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)

[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+) (PubChem CID 165392422) has the molecular formula C22H12F2NRuS and a molecular weight of 461.48 g/mol. Its IUPAC name is [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+).

Molecular Properties

Compound Name[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)
PubChem CID165392422
Molecular FormulaC22H12F2NRuS
Molecular Weight461.48 g/mol
Exact Mass461.97
IUPAC Name[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)
SMILESCc1cc(-c2cc[c-]cc2)ccc1C#Cc1c(F)cc(SC#N)cc1F.[Ru+]
InChIInChI=1S/C22H12F2NS.Ru/c1-15-11-18(17-5-3-2-4-6-17)8-7-16(15)9-10-20-21(23)12-19(26-14-25)13-22(20)24;/h3-8,11-13H,1H3;/q-1;+1
InChIKeyCUMMBVILHGLJOQ-UHFFFAOYSA-N
XLogP5.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3,5-difluoro-4-[2-(2-fluoro-4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 163272892
[3,5-difluoro-4-[2-(4-phenylphenyl)ethynyl]phenyl] thiocyanate
CID 177335881
1-fluoro-2-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-3-methyl-5-(4-methylphenyl)benzene
CID 134376452
[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
CID 155260675
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91320701
[2-fluoro-4-[2-[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethynyl]-6-methylphenyl] thiocyanate
CID 155260923
[5-chloro-6-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-3-pyridinyl] thiocyanate
CID 164525952
CID 21360055
CID 21360055
4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
CID 59698409
2-[2-[4-(4-butylphenyl)-2-fluorophenyl]ethynyl]-1-fluoro-3-methyl-5-(4-propylphenyl)benzene
CID 134371219
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
[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl] thiocyanate
CID 126575236

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)?
The IUPAC name of [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+) (CID 165392422) is [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+).
What is the SMILES notation for [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)?
The canonical SMILES for [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+) is Cc1cc(-c2cc[c-]cc2)ccc1C#Cc1c(F)cc(SC#N)cc1F.[Ru+].
What is the InChIKey of [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)?
The InChIKey is CUMMBVILHGLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F2NS.Ru/c1-15-11-18(17-5-3-2-4-6-17)8-7-16(15)9-10-20-21(23)12-19(26-14-25)13-22(20)24;/h3-8,11-13H,1H3;/q-1;+1.
What are the key properties of [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+)?
[3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+) has a molecular weight of 461.48 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[2-(2-methyl-4-phenylphenyl)ethynyl]phenyl] thiocyanate;ruthenium(1+) is sourced from PubChem (CID 165392422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).