dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine

C31H31Cl2FeN3 — CID 58722039

About dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine

dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine (PubChem CID 58722039) has the molecular formula C31H31Cl2FeN3 and a molecular weight of 572.36 g/mol. Its IUPAC name is dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine.

Molecular Properties

• Compound Name: dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine
• PubChem CID: 58722039
• Molecular Formula: C31H31Cl2FeN3
• Molecular Weight: 572.36 g/mol
• Exact Mass: 571.12
• IUPAC Name: dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine
• SMILES: CC(C)c1cccc(C(C)C)c1/N=C1C(=N/CCc2ccccn2)/c2cccc3cccc/1c23.Cl[Fe]Cl
• InChI: InChI=1S/C31H31N3.2ClH.Fe/c1-20(2)24-13-9-14-25(21(3)4)29(24)34-31-27-16-8-11-22-10-7-15-26(28(22)27)30(31)33-19-17-23-12-5-6-18-32-23;;;/h5-16,18,20-21H,17,19H2,1-4H3;2*1H;/q;;;+2/p-2/b33-30+,34-31+
• InChIKey: VXKXTWZVLXUQEK-MPPPEIJASA-L
• XLogP: 9.02
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.36
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine?

The IUPAC name of dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine (CID 58722039) is dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine.

What is the SMILES notation for dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine?

The canonical SMILES for dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/CCc2ccccn2)/c2cccc3cccc/1c23.Cl[Fe]Cl.

What is the InChIKey of dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine?

The InChIKey is VXKXTWZVLXUQEK-MPPPEIJASA-L. The full InChI is InChI=1S/C31H31N3.2ClH.Fe/c1-20(2)24-13-9-14-25(21(3)4)29(24)34-31-27-16-8-11-22-10-7-15-26(28(22)27)30(31)33-19-17-23-12-5-6-18-32-23;;;/h5-16,18,20-21H,17,19H2,1-4H3;2*1H;/q;;;+2/p-2/b33-30+,34-31+;;;.

What are the key properties of dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine?

dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine has a molecular weight of 572.36 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine is sourced from PubChem (CID 58722039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).