bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate

C40H24F6N8S2 — CID 143560783

IUPACbis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccc2C(F)(F)F)n1)c1ccc2ccc3ccc(/C(=N/[H])S/C(=N/[H])c4cccc(-c5ccccc5C(F)(F)F)n4)nc3c2n1
InChIInChI=1S/C40H24F6N8S2/c41-39(42,43)25-9-3-1-7-23(25)27-11-5-13-29(51-27)35(47)55-37(49)31-19-17-21-15-16-22-18-20-32(54-34(22)33(21)53-31)38(50)56-36(48)30-14-6-12-28(52-30)24-8-2-4-10-26(24)40(44,45)46/h1-20,47-50H/b47-35+,48-36+,49-37-,50-38-
InChIKeyNBGXUPOMSOMRAJ-XZFKBADVSA-N
MW794.81 g/mol
LogP11.11
Rot. Bonds6

About bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate

bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate (PubChem CID 143560783) has the molecular formula C40H24F6N8S2 and a molecular weight of 794.81 g/mol. Its IUPAC name is bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate.

Molecular Properties

Compound Namebis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate
PubChem CID143560783
Molecular FormulaC40H24F6N8S2
Molecular Weight794.81 g/mol
Exact Mass794.15
IUPAC Namebis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccc2C(F)(F)F)n1)c1ccc2ccc3ccc(/C(=N/[H])S/C(=N/[H])c4cccc(-c5ccccc5C(F)(F)F)n4)nc3c2n1
InChIInChI=1S/C40H24F6N8S2/c41-39(42,43)25-9-3-1-7-23(25)27-11-5-13-29(51-27)35(47)55-37(49)31-19-17-21-15-16-22-18-20-32(54-34(22)33(21)53-31)38(50)56-36(48)30-14-6-12-28(52-30)24-8-2-4-10-26(24)40(44,45)46/h1-20,47-50H/b47-35+,48-36+,49-37-,50-38-
InChIKeyNBGXUPOMSOMRAJ-XZFKBADVSA-N
XLogP11.11
TPSA146.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 511.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate
CID 143560739
bis[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] benzene-1,3-dicarboximidothioate
CID 143560686
bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate
CID 89222002
[5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
CID 163841506
(4-methylpiperidin-1-yl)-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
CID 58211071
2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722117
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium
CID 143560757
2-S-[6-(3-methyl-3,4-dihydronaphthalen-1-yl)pyridine-2-carboximidoyl] 5-S-(6-naphthalen-1-ylpyridine-2-carboximidoyl) thiophene-2,5-dicarboximidothioate
CID 143560806
[7-[4-(6-naphthalen-1-yl-2-pyridinyl)-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]naphthalene-2-carboximidoyl] 6-naphthalen-1-ylpyridine-2-carboximidothioate
CID 163687580
bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
CID 143560751
[3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
CID 143560785

Frequently Asked Questions

What is the IUPAC name of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate?
The IUPAC name of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate (CID 143560783) is bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate.
What is the SMILES notation for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate?
The canonical SMILES for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(-c2ccccc2C(F)(F)F)n1)c1ccc2ccc3ccc(/C(=N/[H])S/C(=N/[H])c4cccc(-c5ccccc5C(F)(F)F)n4)nc3c2n1.
What is the InChIKey of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate?
The InChIKey is NBGXUPOMSOMRAJ-XZFKBADVSA-N. The full InChI is InChI=1S/C40H24F6N8S2/c41-39(42,43)25-9-3-1-7-23(25)27-11-5-13-29(51-27)35(47)55-37(49)31-19-17-21-15-16-22-18-20-32(54-34(22)33(21)53-31)38(50)56-36(48)30-14-6-12-28(52-30)24-8-2-4-10-26(24)40(44,45)46/h1-20,47-50H/b47-35+,48-36+,49-37-,50-38-.
What are the key properties of bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate?
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate has a molecular weight of 794.81 g/mol, XLogP of 11.11, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate is sourced from PubChem (CID 143560783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).