dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine

C31H41Cl2FeN5 — CID 140654190

About dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine

dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine (PubChem CID 140654190) has the molecular formula C31H41Cl2FeN5 and a molecular weight of 610.46 g/mol. Its IUPAC name is dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine.

Molecular Properties

• Compound Name: dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine
• PubChem CID: 140654190
• Molecular Formula: C31H41Cl2FeN5
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.21
• IUPAC Name: dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine
• SMILES: C/C(=N\c1c(C(C)C)cccc1C(C)C)c1ncnc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.Cl[Fe]Cl
• InChI: InChI=1S/C31H41N5.2ClH.Fe/c1-18(2)24-13-11-14-25(19(3)4)28(24)34-22(9)30-32-17-33-31(36-30)23(10)35-29-26(20(5)6)15-12-16-27(29)21(7)8;;;/h11-21H,1-10H3;2*1H;/q;;;+2/p-2/b34-22+,35-23+
• InChIKey: WDMGDSITEJOSID-XMXGQCKWSA-L
• XLogP: 10.02
• TPSA: 63.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine?

The IUPAC name of dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine (CID 140654190) is dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine.

What is the SMILES notation for dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine?

The canonical SMILES for dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine is C/C(=N\c1c(C(C)C)cccc1C(C)C)c1ncnc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.Cl[Fe]Cl.

What is the InChIKey of dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine?

The InChIKey is WDMGDSITEJOSID-XMXGQCKWSA-L. The full InChI is InChI=1S/C31H41N5.2ClH.Fe/c1-18(2)24-13-11-14-25(19(3)4)28(24)34-22(9)30-32-17-33-31(36-30)23(10)35-29-26(20(5)6)15-12-16-27(29)21(7)8;;;/h11-21H,1-10H3;2*1H;/q;;;+2/p-2/b34-22+,35-23+;;;.

What are the key properties of dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine?

dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine has a molecular weight of 610.46 g/mol, XLogP of 10.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine is sourced from PubChem (CID 140654190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).