Bisantrene

C₂₂H₂₂N₈ — CID 5351322

About Bisantrene

Bisantrene (PubChem CID 5351322) has the molecular formula C₂₂H₂₂N₈ and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine.

Molecular Properties

• Compound Name: Bisantrene
• PubChem CID: 5351322
• Molecular Formula: C₂₂H₂₂N₈
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.20
• IUPAC Name: N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine
• SMILES: C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
• InChI: InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+
• InChIKey: NJSMWLQOCQIOPE-OCHFTUDZSA-N
• XLogP: 1.76
• TPSA: 97.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bisantrene?

The IUPAC name of Bisantrene (CID 5351322) is N-[(E)-[10-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]anthracen-9-yl]methylideneamino]-4,5-dihydro-1H-imidazol-2-amine.

What is the SMILES notation for Bisantrene?

The canonical SMILES for Bisantrene is C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12.

What is the InChIKey of Bisantrene?

The InChIKey is NJSMWLQOCQIOPE-OCHFTUDZSA-N. The full InChI is InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30)/b27-13+,28-14+.

What are the key properties of Bisantrene?

Bisantrene has a molecular weight of 398.47 g/mol, XLogP of 1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Bisantrene is sourced from PubChem (CID 5351322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5351322 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 376 — approved-drug record (CC BY-SA 4.0)

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