dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine

C16H16Br2FeN2 — CID 164938268

IUPACdibromoiron;2-N,3-N-diphenylbutane-2,3-diimine
SMILESBr[Fe]Br.CC(=N\c1ccccc1)/C(C)=N/c1ccccc1
InChIInChI=1S/C16H16N2.2BrH.Fe/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b17-13+,18-14+;;;
InChIKeyIUSMTLXWLAJTBZ-SQOWISFMSA-L
MW451.97 g/mol
LogP6.26
Rot. Bonds3

About dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine

dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine (PubChem CID 164938268) has the molecular formula C16H16Br2FeN2 and a molecular weight of 451.97 g/mol. Its IUPAC name is dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine.

Molecular Properties

Compound Namedibromoiron;2-N,3-N-diphenylbutane-2,3-diimine
PubChem CID164938268
Molecular FormulaC16H16Br2FeN2
Molecular Weight451.97 g/mol
Exact Mass449.90
IUPAC Namedibromoiron;2-N,3-N-diphenylbutane-2,3-diimine
SMILESBr[Fe]Br.CC(=N\c1ccccc1)/C(C)=N/c1ccccc1
InChIInChI=1S/C16H16N2.2BrH.Fe/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b17-13+,18-14+;;;
InChIKeyIUSMTLXWLAJTBZ-SQOWISFMSA-L
XLogP6.26
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.97
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
3-phenyliminobutan-2-one
CID 12823040
2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel
CID 140654060
N-(diphenyl-λ4-sulfanylidene)-N'-phenylethanimidamide
CID 134928433
2,4-dimethyl-N-phenylpentan-3-imine
CID 14316363
N-acetyl-N'-phenylcarbamimidoyl bromide
CID 137297946
1,3-dibromo-N-phenylpropan-2-imine
CID 159189914
(Z)-5-methyl-4-phenyliminohex-2-en-2-amine
CID 177051041
(3E,5Z)-3,8-dimethyl-7-methylidene-N-phenylnona-3,5,8-trien-2-imine;toluene
CID 144892248
4-(C-methyl-N-phenylcarbonimidoyl)phenol
CID 135442227
bis(2-phenylguanidine);dihydrochloride
CID 160984545
(E)-N,4-diphenylbut-3-en-2-imine
CID 5382915

Frequently Asked Questions

What is the IUPAC name of dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine?
The IUPAC name of dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine (CID 164938268) is dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine.
What is the SMILES notation for dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine?
The canonical SMILES for dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine is Br[Fe]Br.CC(=N\c1ccccc1)/C(C)=N/c1ccccc1.
What is the InChIKey of dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine?
The InChIKey is IUSMTLXWLAJTBZ-SQOWISFMSA-L. The full InChI is InChI=1S/C16H16N2.2BrH.Fe/c1-13(17-15-9-5-3-6-10-15)14(2)18-16-11-7-4-8-12-16;;;/h3-12H,1-2H3;2*1H;/q;;;+2/p-2/b17-13+,18-14+;;;.
What are the key properties of dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine?
dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine has a molecular weight of 451.97 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine is sourced from PubChem (CID 164938268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).