bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene

C36H26Br2I2N4O2 — CID 139204510

IUPACbis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene
SMILESIc1ccc(-c2ccc(I)cc2)cc1.Oc1ccc(Br)cc1/C=N/c1cccnc1.Oc1ccc(Br)cc1/C=N/c1cccnc1
InChIInChI=1S/2C12H9BrN2O.C12H8I2/c2*13-10-3-4-12(16)9(6-10)7-15-11-2-1-5-14-8-11;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h2*1-8,16H;1-8H/b2*15-7+;
InChIKeyCIZQWHXLMDUJNB-WCMIZXEPSA-N
MW960.25 g/mol
LogP11.16
Rot. Bonds5

About bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene

bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene (PubChem CID 139204510) has the molecular formula C36H26Br2I2N4O2 and a molecular weight of 960.25 g/mol. Its IUPAC name is bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene.

Molecular Properties

Compound Namebis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene
PubChem CID139204510
Molecular FormulaC36H26Br2I2N4O2
Molecular Weight960.25 g/mol
Exact Mass957.85
IUPAC Namebis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene
SMILESIc1ccc(-c2ccc(I)cc2)cc1.Oc1ccc(Br)cc1/C=N/c1cccnc1.Oc1ccc(Br)cc1/C=N/c1cccnc1
InChIInChI=1S/2C12H9BrN2O.C12H8I2/c2*13-10-3-4-12(16)9(6-10)7-15-11-2-1-5-14-8-11;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h2*1-8,16H;1-8H/b2*15-7+;
InChIKeyCIZQWHXLMDUJNB-WCMIZXEPSA-N
XLogP11.16
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.25
LogP ≤ 511.16
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-iodo-4-(4-iodophenyl)benzene?
The IUPAC name of bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene (CID 139204510) is bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene.
What is the SMILES notation for bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene?
The canonical SMILES for bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene is Ic1ccc(-c2ccc(I)cc2)cc1.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-iodo-4-(4-iodophenyl)benzene?
The InChIKey is CIZQWHXLMDUJNB-WCMIZXEPSA-N. The full InChI is InChI=1S/2C12H9BrN2O.C12H8I2/c2*13-10-3-4-12(16)9(6-10)7-15-11-2-1-5-14-8-11;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h2*1-8,16H;1-8H/b2*15-7+;.
What are the key properties of bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene?
bis(4-bromo-2-(pyridin-3-yliminomethyl)phenol);1-iodo-4-(4-iodophenyl)benzene has a molecular weight of 960.25 g/mol, XLogP of 11.16, 5 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-iodo-4-(4-iodophenyl)benzene is sourced from PubChem (CID 139204510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).