Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene

C₃₀H₂₂Br₂I₂N₄O₂ — CID 139204508

About Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene

Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene (PubChem CID 139204508) has the molecular formula C₃₀H₂₂Br₂I₂N₄O₂ and a molecular weight of 884.15 g/mol. Its IUPAC name is bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene.

Molecular Properties

• Compound Name: Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene
• PubChem CID: 139204508
• Molecular Formula: C₃₀H₂₂Br₂I₂N₄O₂
• Molecular Weight: 884.15 g/mol
• Exact Mass: 881.82
• IUPAC Name: bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene
• SMILES: Ic1cccc(I)c1.Oc1ccc(Br)cc1/C=N/c1cccnc1.Oc1ccc(Br)cc1/C=N/c1cccnc1
• InChI: InChI=1S/2C12H9BrN2O.C6H4I2/c2*13-10-3-4-12(16)9(6-10)7-15-11-2-1-5-14-8-11;7-5-2-1-3-6(8)4-5/h2*1-8,16H;1-4H/b2*15-7+
• InChIKey: VUQFAMGYWWESSK-WCMIZXEPSA-N
• XLogP: 9.50
• TPSA: 90.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.15
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene?

The IUPAC name of Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene (CID 139204508) is bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene.

What is the SMILES notation for Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene?

The canonical SMILES for Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene is Ic1cccc(I)c1.Oc1ccc(Br)cc1/C=N/c1cccnc1.Oc1ccc(Br)cc1/C=N/c1cccnc1.

What is the InChIKey of Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene?

The InChIKey is VUQFAMGYWWESSK-WCMIZXEPSA-N. The full InChI is InChI=1S/2C12H9BrN2O.C6H4I2/c2*13-10-3-4-12(16)9(6-10)7-15-11-2-1-5-14-8-11;7-5-2-1-3-6(8)4-5/h2*1-8,16H;1-4H/b2*15-7+;.

What are the key properties of Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene?

Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene has a molecular weight of 884.15 g/mol, XLogP of 9.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene is sourced from PubChem (CID 139204508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139204508 — identifiers, structure, computed properties (public domain)

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