4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole

C44H24N12S — CID 141110756

About 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole

4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole (PubChem CID 141110756) has the molecular formula C44H24N12S and a molecular weight of 752.83 g/mol. Its IUPAC name is 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole
• PubChem CID: 141110756
• Molecular Formula: C44H24N12S
• Molecular Weight: 752.83 g/mol
• Exact Mass: 752.20
• IUPAC Name: 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole
• SMILES: c1ccc2nnc(-c3c(-c4cccc5snnc45)c(-c4nnnc5ccccc45)c4nc5cccc(-c6ncc[nH]6)c5nc4c3-c3cc4ccccc4[nH]3)cc2c1
• InChI: InChI=1S/C44H24N12S/c1-4-14-28-23(9-1)21-32(47-28)37-36(33-22-24-10-2-5-15-29(24)50-51-33)35(26-12-8-18-34-40(26)54-56-57-34)38(41-25-11-3-6-16-30(25)52-55-53-41)43-42(37)49-39-27(44-45-19-20-46-44)13-7-17-31(39)48-43/h1-22,47H,(H,45,46)
• InChIKey: UAUGQUAUONXDBA-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.83
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole?

The IUPAC name of 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole (CID 141110756) is 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole.

What is the SMILES notation for 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole?

The canonical SMILES for 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole is c1ccc2nnc(-c3c(-c4cccc5snnc45)c(-c4nnnc5ccccc45)c4nc5cccc(-c6ncc[nH]6)c5nc4c3-c3cc4ccccc4[nH]3)cc2c1.

What is the InChIKey of 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole?

The InChIKey is UAUGQUAUONXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N12S/c1-4-14-28-23(9-1)21-32(47-28)37-36(33-22-24-10-2-5-15-29(24)50-51-33)35(26-12-8-18-34-40(26)54-56-57-34)38(41-25-11-3-6-16-30(25)52-55-53-41)43-42(37)49-39-27(44-45-19-20-46-44)13-7-17-31(39)48-43/h1-22,47H,(H,45,46).

What are the key properties of 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole?

4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole has a molecular weight of 752.83 g/mol, XLogP of 9.61, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,2,3-benzotriazin-4-yl)-3-cinnolin-3-yl-6-(1H-imidazol-2-yl)-4-(1H-indol-2-yl)phenazin-2-yl]-1,2,3-benzothiadiazole is sourced from PubChem (CID 141110756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).