[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium

C34H23F6N6S2+ — CID 143560752

IUPAC[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C(=[NH2+])S/C(=N\[H])c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C34H22F6N6S2/c35-33(36,37)23-15-11-19(12-16-23)25-3-1-5-27(45-25)31(43)47-29(41)21-7-9-22(10-8-21)30(42)48-32(44)28-6-2-4-26(46-28)20-13-17-24(18-14-20)34(38,39)40/h1-18,41-44H/p+1/b41-29-,42-30?,43-31+,44-32-
InChIKeyNNPHSCFEWZBTBW-JTANKLLMSA-O
MW693.72 g/mol
LogP8.20
Rot. Bonds6

About [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium

[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium (PubChem CID 143560752) has the molecular formula C34H23F6N6S2+ and a molecular weight of 693.72 g/mol. Its IUPAC name is [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium
PubChem CID143560752
Molecular FormulaC34H23F6N6S2+
Molecular Weight693.72 g/mol
Exact Mass693.13
IUPAC Name[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C(=[NH2+])S/C(=N\[H])c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C34H22F6N6S2/c35-33(36,37)23-15-11-19(12-16-23)25-3-1-5-27(45-25)31(43)47-29(41)21-7-9-22(10-8-21)30(42)48-32(44)28-6-2-4-26(46-28)20-13-17-24(18-14-20)34(38,39)40/h1-18,41-44H/p+1/b41-29-,42-30?,43-31+,44-32-
InChIKeyNNPHSCFEWZBTBW-JTANKLLMSA-O
XLogP8.20
TPSA122.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.72
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium?
The IUPAC name of [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium (CID 143560752) is [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium.
What is the SMILES notation for [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium?
The canonical SMILES for [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium is [H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(C(=[NH2+])S/C(=N\[H])c2cccc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium?
The InChIKey is NNPHSCFEWZBTBW-JTANKLLMSA-O. The full InChI is InChI=1S/C34H22F6N6S2/c35-33(36,37)23-15-11-19(12-16-23)25-3-1-5-27(45-25)31(43)47-29(41)21-7-9-22(10-8-21)30(42)48-32(44)28-6-2-4-26(46-28)20-13-17-24(18-14-20)34(38,39)40/h1-18,41-44H/p+1/b41-29-,42-30?,43-31+,44-32-.
What are the key properties of [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium?
[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium has a molecular weight of 693.72 g/mol, XLogP of 8.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanyl-[4-[C-[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl]sulfanylcarbonimidoyl]phenyl]methylidene]azanium is sourced from PubChem (CID 143560752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).