[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium

C34H21F6N5S2+2 — CID 163805830

IUPAC[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium
SMILES[H]/N=C(/SC(=[NH2+])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(C2=[N+]=C(c3cccc(-c4ccc(C(F)(F)F)cc4)n3)S2)c1
InChIInChI=1S/C34H20F6N5S2/c35-33(36,37)23-14-10-19(11-15-23)25-6-2-8-27(43-25)30(42)46-29(41)21-4-1-5-22(18-21)31-45-32(47-31)28-9-3-7-26(44-28)20-12-16-24(17-13-20)34(38,39)40/h1-18,41-42H/q+1/p+1/b41-29+,42-30?
InChIKeyNIYOLROLWWJPLV-OGCFDHFNSA-O
MW677.70 g/mol
LogP7.12
Rot. Bonds6

About [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium

[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium (PubChem CID 163805830) has the molecular formula C34H21F6N5S2+2 and a molecular weight of 677.70 g/mol. Its IUPAC name is [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium.

Molecular Properties

Compound Name[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium
PubChem CID163805830
Molecular FormulaC34H21F6N5S2+2
Molecular Weight677.70 g/mol
Exact Mass677.11
IUPAC Name[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium
SMILES[H]/N=C(/SC(=[NH2+])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(C2=[N+]=C(c3cccc(-c4ccc(C(F)(F)F)cc4)n3)S2)c1
InChIInChI=1S/C34H20F6N5S2/c35-33(36,37)23-14-10-19(11-15-23)25-6-2-8-27(43-25)30(42)46-29(41)21-4-1-5-22(18-21)31-45-32(47-31)28-9-3-7-26(44-28)20-12-16-24(17-13-20)34(38,39)40/h1-18,41-42H/q+1/p+1/b41-29+,42-30?
InChIKeyNIYOLROLWWJPLV-OGCFDHFNSA-O
XLogP7.12
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.70
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] benzene-1,3-dicarboximidothioate
CID 143560686
[[3-[C-(6-phenylpyridine-2-carboximidoyl)sulfanylcarbonimidoyl]benzenecarboximidoyl]sulfanyl-(6-phenyl-2-pyridinyl)methylidene]azanium
CID 143560757
[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
[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
[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
[[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl]sulfanyl-[6-[4-(trifluoromethyl)phenyl]-2H-pyridin-1-id-2-yl]methylidene]azanium
CID 163986061
[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate
CID 163986062
[6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate
CID 163509918
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate
CID 143560739
[(5-pyridin-2-yl-3-pyridinyl)-[3-[5-(5-pyridin-2-yl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium
CID 163640762
bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate
CID 89222002
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate
CID 143560783

Frequently Asked Questions

What is the IUPAC name of [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium?
The IUPAC name of [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium (CID 163805830) is [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium.
What is the SMILES notation for [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium?
The canonical SMILES for [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium is [H]/N=C(/SC(=[NH2+])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(C2=[N+]=C(c3cccc(-c4ccc(C(F)(F)F)cc4)n3)S2)c1.
What is the InChIKey of [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium?
The InChIKey is NIYOLROLWWJPLV-OGCFDHFNSA-O. The full InChI is InChI=1S/C34H20F6N5S2/c35-33(36,37)23-14-10-19(11-15-23)25-6-2-8-27(43-25)30(42)46-29(41)21-4-1-5-22(18-21)31-45-32(47-31)28-9-3-7-26(44-28)20-12-16-24(17-13-20)34(38,39)40/h1-18,41-42H/q+1/p+1/b41-29+,42-30?.
What are the key properties of [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium?
[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium has a molecular weight of 677.70 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium is sourced from PubChem (CID 163805830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).