N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron

C28H32Cl3FeN3 — CID 161432910

About N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron

N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron (PubChem CID 161432910) has the molecular formula C28H32Cl3FeN3 and a molecular weight of 572.79 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
• PubChem CID: 161432910
• Molecular Formula: C28H32Cl3FeN3
• Molecular Weight: 572.79 g/mol
• Exact Mass: 571.10
• IUPAC Name: N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
• SMILES: C/C(=N\c1c(C)cccc1Cl)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.Cl[Fe]Cl
• InChI: InChI=1S/C28H32ClN3.2ClH.Fe/c1-17(2)22-12-9-13-23(18(3)4)28(22)31-21(7)26-16-10-15-25(32-26)20(6)30-27-19(5)11-8-14-24(27)29;;;/h8-18H,1-7H3;2*1H;/q;;;+2/p-2/b30-20+,31-21+
• InChIKey: VYGJQMLSHVFIDX-UKRCUSNJSA-L
• XLogP: 9.95
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?

The IUPAC name of N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron (CID 161432910) is N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron is C/C(=N\c1c(C)cccc1Cl)c1cccc(/C(C)=N/c2c(C(C)C)cccc2C(C)C)n1.Cl[Fe]Cl.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?

The InChIKey is VYGJQMLSHVFIDX-UKRCUSNJSA-L. The full InChI is InChI=1S/C28H32ClN3.2ClH.Fe/c1-17(2)22-12-9-13-23(18(3)4)28(22)31-21(7)26-16-10-15-25(32-26)20(6)30-27-19(5)11-8-14-24(27)29;;;/h8-18H,1-7H3;2*1H;/q;;;+2/p-2/b30-20+,31-21+;;;.

What are the key properties of N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron?

N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron has a molecular weight of 572.79 g/mol, XLogP of 9.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron is sourced from PubChem (CID 161432910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).