bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate

C33H21F6N7S2 — CID 163447792

IUPACbis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3ccccc3C(F)(F)F)n2)n1)c1cccc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C33H21F6N7S2/c34-32(35,36)20-10-3-1-8-18(20)22-12-5-14-24(44-22)28(40)47-30(42)26-16-7-17-27(46-26)31(43)48-29(41)25-15-6-13-23(45-25)19-9-2-4-11-21(19)33(37,38)39/h1-17,40-43H/b40-28-,41-29+,42-30+,43-31-
InChIKeyBDZDHKZPEMPDQV-XCWHEKLFSA-N
MW693.70 g/mol
LogP9.41
Rot. Bonds6

About bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate

bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate (PubChem CID 163447792) has the molecular formula C33H21F6N7S2 and a molecular weight of 693.70 g/mol. Its IUPAC name is bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate.

Molecular Properties

Compound Namebis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate
PubChem CID163447792
Molecular FormulaC33H21F6N7S2
Molecular Weight693.70 g/mol
Exact Mass693.12
IUPAC Namebis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3ccccc3C(F)(F)F)n2)n1)c1cccc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C33H21F6N7S2/c34-32(35,36)20-10-3-1-8-18(20)22-12-5-14-24(44-22)28(40)47-30(42)26-16-7-17-27(46-26)31(43)48-29(41)25-15-6-13-23(45-25)19-9-2-4-11-21(19)33(37,38)39/h1-17,40-43H/b40-28-,41-29+,42-30+,43-31-
InChIKeyBDZDHKZPEMPDQV-XCWHEKLFSA-N
XLogP9.41
TPSA134.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate?
The IUPAC name of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate (CID 163447792) is bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate.
What is the SMILES notation for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate?
The canonical SMILES for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(/C(=N/[H])S/C(=N/[H])c2cccc(-c3ccccc3C(F)(F)F)n2)n1)c1cccc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate?
The InChIKey is BDZDHKZPEMPDQV-XCWHEKLFSA-N. The full InChI is InChI=1S/C33H21F6N7S2/c34-32(35,36)20-10-3-1-8-18(20)22-12-5-14-24(44-22)28(40)47-30(42)26-16-7-17-27(46-26)31(43)48-29(41)25-15-6-13-23(45-25)19-9-2-4-11-21(19)33(37,38)39/h1-17,40-43H/b40-28-,41-29+,42-30+,43-31-.
What are the key properties of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate?
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate has a molecular weight of 693.70 g/mol, XLogP of 9.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] pyridine-2,6-dicarboximidothioate is sourced from PubChem (CID 163447792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).