[4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate

C21H12BN3S3 — CID 140579990

IUPAC[4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate
SMILESN#CSc1ccc(B(c2ccc(SC#N)cc2)c2ccc(SC#N)cc2)cc1
InChIInChI=1S/C21H12BN3S3/c23-13-26-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)27-14-24)18-5-11-21(12-6-18)28-15-25/h1-12H
InChIKeyBAYFICZVKOXMKC-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.92
Rot. Bonds6

About [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate

[4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate (PubChem CID 140579990) has the molecular formula C21H12BN3S3 and a molecular weight of 413.36 g/mol. Its IUPAC name is [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate
PubChem CID140579990
Molecular FormulaC21H12BN3S3
Molecular Weight413.36 g/mol
Exact Mass413.03
IUPAC Name[4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate
SMILESN#CSc1ccc(B(c2ccc(SC#N)cc2)c2ccc(SC#N)cc2)cc1
InChIInChI=1S/C21H12BN3S3/c23-13-26-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)27-14-24)18-5-11-21(12-6-18)28-15-25/h1-12H
InChIKeyBAYFICZVKOXMKC-UHFFFAOYSA-N
XLogP3.92
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trisodium;4-thiocyanatobenzenethiolate
CID 145463025
(6-thiocyanatonaphthalen-2-yl) thiocyanate
CID 121009269
sodium;(4-aminophenyl) thiocyanate;hydride
CID 173290931
[4-(dihydroxymethyl)phenyl] thiocyanate
CID 88504045
(4-carbamoylphenyl) thiocyanate
CID 88720257
[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate
CID 91217878
[4-[(dimethylamino)methyl]phenyl] thiocyanate
CID 144735689
[4-[(1-hydroxypyridin-1-ium-4-yl)diazenyl]phenyl] thiocyanate
CID 137238027
(4-methylphenyl) thiocyanate;triphenylphosphane
CID 146308462
[4-(formamidomethyl)phenyl] thiocyanate
CID 143901913
(4-chloro-3-methylphenyl) thiocyanate
CID 117033952
(2-thiocyanatophenyl) thiocyanate
CID 19390283

Frequently Asked Questions

What is the IUPAC name of [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate?
The IUPAC name of [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate (CID 140579990) is [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate.
What is the SMILES notation for [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate?
The canonical SMILES for [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate is N#CSc1ccc(B(c2ccc(SC#N)cc2)c2ccc(SC#N)cc2)cc1.
What is the InChIKey of [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate?
The InChIKey is BAYFICZVKOXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BN3S3/c23-13-26-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)27-14-24)18-5-11-21(12-6-18)28-15-25/h1-12H.
What are the key properties of [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate?
[4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate has a molecular weight of 413.36 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(4-thiocyanatophenyl)boranylphenyl] thiocyanate is sourced from PubChem (CID 140579990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).