bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)

C21H12BiN3O12 — CID 11980909

IUPACbismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)
SMILESO=c1ccc([N+](=O)[O-])ccc1[O-].O=c1ccc([N+](=O)[O-])ccc1[O-].O=c1ccc([N+](=O)[O-])ccc1[O-].[Bi+3]
InChIInChI=1S/3C7H5NO4.Bi/c3*9-6-3-1-5(8(11)12)2-4-7(6)10;/h3*1-4H,(H,9,10);/q;;;+3/p-3
InChIKeyUVHZUAUANMSMBM-UHFFFAOYSA-K
MW707.32 g/mol
LogP-0.29
Rot. Bonds3

About bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)

bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate) (PubChem CID 11980909) has the molecular formula C21H12BiN3O12 and a molecular weight of 707.32 g/mol. Its IUPAC name is bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate).

Molecular Properties

Compound Namebismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)
PubChem CID11980909
Molecular FormulaC21H12BiN3O12
Molecular Weight707.32 g/mol
Exact Mass707.02
IUPAC Namebismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)
SMILESO=c1ccc([N+](=O)[O-])ccc1[O-].O=c1ccc([N+](=O)[O-])ccc1[O-].O=c1ccc([N+](=O)[O-])ccc1[O-].[Bi+3]
InChIInChI=1S/3C7H5NO4.Bi/c3*9-6-3-1-5(8(11)12)2-4-7(6)10;/h3*1-4H,(H,9,10);/q;;;+3/p-3
InChIKeyUVHZUAUANMSMBM-UHFFFAOYSA-K
XLogP-0.29
TPSA249.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)?
The IUPAC name of bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate) (CID 11980909) is bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate).
What is the SMILES notation for bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)?
The canonical SMILES for bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate) is O=c1ccc([N+](=O)[O-])ccc1[O-].O=c1ccc([N+](=O)[O-])ccc1[O-].O=c1ccc([N+](=O)[O-])ccc1[O-].[Bi+3].
What is the InChIKey of bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)?
The InChIKey is UVHZUAUANMSMBM-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H5NO4.Bi/c3*9-6-3-1-5(8(11)12)2-4-7(6)10;/h3*1-4H,(H,9,10);/q;;;+3/p-3.
What are the key properties of bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate)?
bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate) has a molecular weight of 707.32 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth tris(4-nitro-7-oxocyclohepta-1,3,5-trien-1-olate) is sourced from PubChem (CID 11980909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).