iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)

C30H46FeN6 — CID 139126659

IUPACiron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)
SMILESC/C(=N\C(C)C)c1cccc(/C(C)=N/C(C)C)n1.C/C(=N\C(C)C)c1cccc(/C(C)=N/C(C)C)n1.[Fe]
InChIInChI=1S/2C15H23N3.Fe/c2*1-10(2)16-12(5)14-8-7-9-15(18-14)13(6)17-11(3)4;/h2*7-11H,1-6H3;/b2*16-12+,17-13+;
InChIKeyBKPZTOVRGLBPLU-GBBTTXNNSA-N
MW546.59 g/mol
LogP7.03
Rot. Bonds8

About iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)

iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine) (PubChem CID 139126659) has the molecular formula C30H46FeN6 and a molecular weight of 546.59 g/mol. Its IUPAC name is iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine).

Molecular Properties

Compound Nameiron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)
PubChem CID139126659
Molecular FormulaC30H46FeN6
Molecular Weight546.59 g/mol
Exact Mass546.31
IUPAC Nameiron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)
SMILESC/C(=N\C(C)C)c1cccc(/C(C)=N/C(C)C)n1.C/C(=N\C(C)C)c1cccc(/C(C)=N/C(C)C)n1.[Fe]
InChIInChI=1S/2C15H23N3.Fe/c2*1-10(2)16-12(5)14-8-7-9-15(18-14)13(6)17-11(3)4;/h2*7-11H,1-6H3;/b2*16-12+,17-13+;
InChIKeyBKPZTOVRGLBPLU-GBBTTXNNSA-N
XLogP7.03
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)?
The IUPAC name of iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine) (CID 139126659) is iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine).
What is the SMILES notation for iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)?
The canonical SMILES for iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine) is C/C(=N\C(C)C)c1cccc(/C(C)=N/C(C)C)n1.C/C(=N\C(C)C)c1cccc(/C(C)=N/C(C)C)n1.[Fe].
What is the InChIKey of iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)?
The InChIKey is BKPZTOVRGLBPLU-GBBTTXNNSA-N. The full InChI is InChI=1S/2C15H23N3.Fe/c2*1-10(2)16-12(5)14-8-7-9-15(18-14)13(6)17-11(3)4;/h2*7-11H,1-6H3;/b2*16-12+,17-13+;.
What are the key properties of iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine)?
iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine) has a molecular weight of 546.59 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis(1-[6-(C-methyl-N-propan-2-ylcarbonimidoyl)-2-pyridinyl]-N-propan-2-ylethanimine) is sourced from PubChem (CID 139126659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).