[[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

C43H30F6N6S2 — CID 163986061

IUPAC[[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
SMILES[H]/N=C(\SC(=[NH2+])C1C=CC=C(c2ccc(C(F)(F)F)cc2)[N-]1)c1ccc2c(c1)C(C)(C)c1cc(-c3nnc(-c4cccc(-c5ccc(C(F)(F)F)cc5)n4)s3)ccc1-2
InChIInChI=1S/C43H29F6N6S2/c1-41(2)31-21-25(37(50)56-38(51)35-7-3-5-33(52-35)23-9-15-27(16-10-23)42(44,45)46)13-19-29(31)30-20-14-26(22-32(30)41)39-54-55-40(57-39)36-8-4-6-34(53-36)24-11-17-28(18-12-24)43(47,48)49/h3-22,35,50-51H,1-2H3/q-1/p+1/b50-37-,51-38?
InChIKeyTWLFXOBXJYIMQF-AEXHMLRESA-O
MW808.88 g/mol
LogP10.85
Rot. Bonds6

About [[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

[[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 (PubChem CID 163986061) has the molecular formula C43H30F6N6S2 and a molecular weight of 808.88 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID163986061
Molecular FormulaC43H30F6N6S2
Molecular Weight808.88 g/mol
Exact Mass808.19
IUPAC Name[[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
SMILES[H]/N=C(\SC(=[NH2+])C1C=CC=C(c2ccc(C(F)(F)F)cc2)[N-]1)c1ccc2c(c1)C(C)(C)c1cc(-c3nnc(-c4cccc(-c5ccc(C(F)(F)F)cc5)n4)s3)ccc1-2
InChIInChI=1S/C43H29F6N6S2/c1-41(2)31-21-25(37(50)56-38(51)35-7-3-5-33(52-35)23-9-15-27(16-10-23)42(44,45)46)13-19-29(31)30-20-14-26(22-32(30)41)39-54-55-40(57-39)36-8-4-6-34(53-36)24-11-17-28(18-12-24)43(47,48)49/h3-22,35,50-51H,1-2H3/q-1/p+1/b50-37-,51-38?
InChIKeyTWLFXOBXJYIMQF-AEXHMLRESA-O
XLogP10.85
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.88
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

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Related Compounds

[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
[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
[C-[3-[5-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-N-methylcarbonimidoyl] 6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidothioate
CID 89222000
[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
bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate
CID 89222018
bis[6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboximidoyl] 9,9-dimethylfluorene-2,7-dicarboximidothioate
CID 143560751
[[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
[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
[(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
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 171770852
2-(9,9-dimethylfluoren-2-yl)-6-[7-[7-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyridine
CID 58881225
2-(9,9-dimethylfluoren-2-yl)-5,5-dimethyl-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyridine
CID 59747285

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is [H]/N=C(\SC(=[NH2+])C1C=CC=C(c2ccc(C(F)(F)F)cc2)[N-]1)c1ccc2c(c1)C(C)(C)c1cc(-c3nnc(-c4cccc(-c5ccc(C(F)(F)F)cc5)n4)s3)ccc1-2.
What is the InChIKey of [[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?
The InChIKey is TWLFXOBXJYIMQF-AEXHMLRESA-O. The full InChI is InChI=1S/C43H29F6N6S2/c1-41(2)31-21-25(37(50)56-38(51)35-7-3-5-33(52-35)23-9-15-27(16-10-23)42(44,45)46)13-19-29(31)30-20-14-26(22-32(30)41)39-54-55-40(57-39)36-8-4-6-34(53-36)24-11-17-28(18-12-24)43(47,48)49/h3-22,35,50-51H,1-2H3/q-1/p+1/b50-37-,51-38?.
What are the key properties of [[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?
[[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 has a molecular weight of 808.88 g/mol, XLogP of 10.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 163986061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).