dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine

C26H35Cl2FeN3 — CID 18718497

IUPACdichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine
SMILESCC(=N/C(C)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe]Cl
InChIInChI=1S/C26H35N3.2ClH.Fe/c1-15-11-17(3)25(18(4)12-15)28-23(9)21(7)27-22(8)24(10)29-26-19(5)13-16(2)14-20(26)6;;;/h11-14,21H,1-10H3;2*1H;/q;;;+2/p-2/b27-22-,28-23+,29-24+;;;
InChIKeyFLQZFZOFWKSZGY-HDGPFQMMSA-L
MW516.34 g/mol
LogP8.65
Rot. Bonds5

About dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine

dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine (PubChem CID 18718497) has the molecular formula C26H35Cl2FeN3 and a molecular weight of 516.34 g/mol. Its IUPAC name is dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine.

Molecular Properties

Compound Namedichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine
PubChem CID18718497
Molecular FormulaC26H35Cl2FeN3
Molecular Weight516.34 g/mol
Exact Mass515.16
IUPAC Namedichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine
SMILESCC(=N/C(C)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe]Cl
InChIInChI=1S/C26H35N3.2ClH.Fe/c1-15-11-17(3)25(18(4)12-15)28-23(9)21(7)27-22(8)24(10)29-26-19(5)13-16(2)14-20(26)6;;;/h11-14,21H,1-10H3;2*1H;/q;;;+2/p-2/b27-22-,28-23+,29-24+;;;
InChIKeyFLQZFZOFWKSZGY-HDGPFQMMSA-L
XLogP8.65
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.34
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine?
The IUPAC name of dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine (CID 18718497) is dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine.
What is the SMILES notation for dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine?
The canonical SMILES for dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine is CC(=N/C(C)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine?
The InChIKey is FLQZFZOFWKSZGY-HDGPFQMMSA-L. The full InChI is InChI=1S/C26H35N3.2ClH.Fe/c1-15-11-17(3)25(18(4)12-15)28-23(9)21(7)27-22(8)24(10)29-26-19(5)13-16(2)14-20(26)6;;;/h11-14,21H,1-10H3;2*1H;/q;;;+2/p-2/b27-22-,28-23+,29-24+;;;.
What are the key properties of dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine?
dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine has a molecular weight of 516.34 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;2-N-(2,4,6-trimethylphenyl)-3-N-[3-(2,4,6-trimethylphenyl)iminobutan-2-yl]butane-2,3-diimine is sourced from PubChem (CID 18718497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).