[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

C51H40N6S2 — CID 89222000

About [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

[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 (PubChem CID 89222000) has the molecular formula C51H40N6S2 and a molecular weight of 801.06 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 89222000
• Molecular Formula: C51H40N6S2
• Molecular Weight: 801.06 g/mol
• Exact Mass: 800.28
• IUPAC Name: [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
• SMILES: [H]/N=C(/S/C(=N\C)c1cccc(-c2nnc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)s2)c1)c1cccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1
• InChI: InChI=1S/C51H40N6S2/c1-50(2)38-17-8-6-15-34(38)36-25-23-30(28-40(36)50)42-19-11-21-44(54-42)46(52)58-47(53-5)32-13-10-14-33(27-32)48-56-57-49(59-48)45-22-12-20-43(55-45)31-24-26-37-35-16-7-9-18-39(35)51(3,4)41(37)29-31/h6-29,52H,1-5H3/b52-46+,53-47-
• InChIKey: YTZRWXFERMKAGL-RMFWSBCJSA-N
• XLogP: 12.74
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.06
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is [H]/N=C(/S/C(=N\C)c1cccc(-c2nnc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)s2)c1)c1cccc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1.

What is the InChIKey of [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?

The InChIKey is YTZRWXFERMKAGL-RMFWSBCJSA-N. The full InChI is InChI=1S/C51H40N6S2/c1-50(2)38-17-8-6-15-34(38)36-25-23-30(28-40(36)50)42-19-11-21-44(54-42)46(52)58-47(53-5)32-13-10-14-33(27-32)48-56-57-49(59-48)45-22-12-20-43(55-45)31-24-26-37-35-16-7-9-18-39(35)51(3,4)41(37)29-31/h6-29,52H,1-5H3/b52-46+,53-47-.

What are the key properties of [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?

[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 has a molecular weight of 801.06 g/mol, XLogP of 12.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 89222000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).