1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)

C19H10F2NRuS — CID 163272912

IUPAC1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)
SMILESFc1cc(N=C=S)cc(F)c1-c1ccc(-c2cc[c-]cc2)cc1.[Ru+]
InChIInChI=1S/C19H10F2NS.Ru/c20-17-10-16(22-12-23)11-18(21)19(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13;/h2-11H;/q-1;+1
InChIKeyZZFVFKSZPACWKX-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.83
Rot. Bonds3

About 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)

1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+) (PubChem CID 163272912) has the molecular formula C19H10F2NRuS and a molecular weight of 423.43 g/mol. Its IUPAC name is 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+).

Molecular Properties

Compound Name1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)
PubChem CID163272912
Molecular FormulaC19H10F2NRuS
Molecular Weight423.43 g/mol
Exact Mass423.95
IUPAC Name1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)
SMILESFc1cc(N=C=S)cc(F)c1-c1ccc(-c2cc[c-]cc2)cc1.[Ru+]
InChIInChI=1S/C19H10F2NS.Ru/c20-17-10-16(22-12-23)11-18(21)19(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13;/h2-11H;/q-1;+1
InChIKeyZZFVFKSZPACWKX-UHFFFAOYSA-N
XLogP5.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-[4-(4-isothiocyanatophenyl)phenyl]-5-methylbenzene
CID 20588873
1,3-difluoro-5-isothiocyanato-2-[4-(4-pentylphenyl)phenyl]benzene
CID 163272910
2-[4-(4-ethenylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272857
2,6-difluoro-4-isothiocyanatoaniline
CID 19846610
2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272964
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
2-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-ethylthiophene
CID 178054546
2-cyclobutyl-5-[2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]ethynyl]thiophene
CID 178054562
2-[3,5-difluoro-4-(4-isothiocyanatophenyl)phenyl]-5-hexylthiophene
CID 178054517
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)?
The IUPAC name of 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+) (CID 163272912) is 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+).
What is the SMILES notation for 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)?
The canonical SMILES for 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+) is Fc1cc(N=C=S)cc(F)c1-c1ccc(-c2cc[c-]cc2)cc1.[Ru+].
What is the InChIKey of 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)?
The InChIKey is ZZFVFKSZPACWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2NS.Ru/c20-17-10-16(22-12-23)11-18(21)19(17)15-8-6-14(7-9-15)13-4-2-1-3-5-13;/h2-11H;/q-1;+1.
What are the key properties of 1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)?
1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+) has a molecular weight of 423.43 g/mol, XLogP of 5.83, 3 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-phenylphenyl)benzene;ruthenium(1+) is sourced from PubChem (CID 163272912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).