1,1'-[Sulfonylbis(2-isothiocyanatobenzene-4,1-diyl)]bis(4-phenylpiperazine)
Basic information
- CAS
40939-85-3- Standard SMILES
O=S(=O)(c1ccc(N2CCN(c3ccccc3)CC2)c(N=C=S)c1)c1ccc(N2CCN(c3ccccc3)CC2)c(N=C=S)c1- InChIKey
NUXXPIWJFRNSHH-UHFFFAOYSA-N- Molecular formula
- C34H32N6O2S3
- Average molar mass
- 652.9 g/mol
- Monoisotopic mass
- 652.17488781
Names & identifiers
- Preferred name
- 1,1'-[Sulfonylbis(2-isothiocyanatobenzene-4,1-diyl)]bis(4-phenylpiperazine)
- IUPAC
- 1-[2-isothiocyanato-4-[3-isothiocyanato-4-(4-phenylpiperazin-1-yl)phenyl]sulfonylphenyl]-4-phenylpiperazine
Names & synonyms
40939-85-31,1'-[sulfonylbis(2-isothiocyanatobenzene-4,1-diyl)]bis(4-phenylpiperazine)NSC144043DTXSID90301533NSC-1440431,1'-[Sulfonylbis(2-isothiocyanato-4,1-phenylene)]bis(4-phenylpiperazine)
Database identifiers
- CAS
40939-85-3- PubChem CID
- 286190
- DTXSID
DTXSID90301533
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,070
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Compound notes
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