2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron

C23H24FeN2O3 — CID 631536

IUPAC2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron
SMILESCC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C20H24N2.3CO.Fe/c1-13-9-7-10-14(2)19(13)21-17(5)18(6)22-20-15(3)11-8-12-16(20)4;3*1-2;/h7-12H,1-6H3;;;;/b21-17+,22-18+;;;;
InChIKeyOIHKKXUQYLWRNU-MEQINSKWSA-N
MW432.30 g/mol
LogP5.69
Rot. Bonds3

About 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron

2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron (PubChem CID 631536) has the molecular formula C23H24FeN2O3 and a molecular weight of 432.30 g/mol. Its IUPAC name is 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron.

Molecular Properties

Compound Name2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron
PubChem CID631536
Molecular FormulaC23H24FeN2O3
Molecular Weight432.30 g/mol
Exact Mass432.11
IUPAC Name2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron
SMILESCC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C20H24N2.3CO.Fe/c1-13-9-7-10-14(2)19(13)21-17(5)18(6)22-20-15(3)11-8-12-16(20)4;3*1-2;/h7-12H,1-6H3;;;;/b21-17+,22-18+;;;;
InChIKeyOIHKKXUQYLWRNU-MEQINSKWSA-N
XLogP5.69
TPSA84.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.30
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron?
The IUPAC name of 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron (CID 631536) is 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron.
What is the SMILES notation for 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron?
The canonical SMILES for 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron is CC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron?
The InChIKey is OIHKKXUQYLWRNU-MEQINSKWSA-N. The full InChI is InChI=1S/C20H24N2.3CO.Fe/c1-13-9-7-10-14(2)19(13)21-17(5)18(6)22-20-15(3)11-8-12-16(20)4;3*1-2;/h7-12H,1-6H3;;;;/b21-17+,22-18+;;;;.
What are the key properties of 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron?
2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron has a molecular weight of 432.30 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbon monoxide;iron is sourced from PubChem (CID 631536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).