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

C30H22Br2I2N4O2 — CID 139204508

IUPACbis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene
SMILESIc1cccc(I)c1.Oc1ccc(Br)cc1/C=N/c1cccnc1.Oc1ccc(Br)cc1/C=N/c1cccnc1
InChIInChI=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+;
InChIKeyVUQFAMGYWWESSK-WCMIZXEPSA-N
MW884.15 g/mol
LogP9.50
Rot. Bonds4

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 Namebis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene
PubChem CID139204508
Molecular FormulaC30H22Br2I2N4O2
Molecular Weight884.15 g/mol
Exact Mass881.82
IUPAC Namebis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1,3-diiodobenzene
SMILESIc1cccc(I)c1.Oc1ccc(Br)cc1/C=N/c1cccnc1.Oc1ccc(Br)cc1/C=N/c1cccnc1
InChIInChI=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+;
InChIKeyVUQFAMGYWWESSK-WCMIZXEPSA-N
XLogP9.50
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.15
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).