1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron

C27H41Cl2FeN2OP — CID 117065460

About 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron

1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron (PubChem CID 117065460) has the molecular formula C27H41Cl2FeN2OP and a molecular weight of 567.36 g/mol. Its IUPAC name is 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron.

Molecular Properties

• Compound Name: 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron
• PubChem CID: 117065460
• Molecular Formula: C27H41Cl2FeN2OP
• Molecular Weight: 567.36 g/mol
• Exact Mass: 566.17
• IUPAC Name: 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron
• SMILES: C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(OP(C(C)(C)C)C(C)(C)C)n1.Cl[Fe]Cl
• InChI: InChI=1S/C27H41N2OP.2ClH.Fe/c1-18(2)21-14-12-15-22(19(3)4)25(21)28-20(5)23-16-13-17-24(29-23)30-31(26(6,7)8)27(9,10)11;;;/h12-19H,1-11H3;2*1H;/q;;;+2/p-2/b28-20+
• InChIKey: AXNZDVLPGFYUGH-AZRBKALWSA-L
• XLogP: 10.22
• TPSA: 34.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.36
LogP ≤ 5	10.22
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron?

The IUPAC name of 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron (CID 117065460) is 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron.

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

The canonical SMILES for 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron is C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(OP(C(C)(C)C)C(C)(C)C)n1.Cl[Fe]Cl.

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

The InChIKey is AXNZDVLPGFYUGH-AZRBKALWSA-L. The full InChI is InChI=1S/C27H41N2OP.2ClH.Fe/c1-18(2)21-14-12-15-22(19(3)4)25(21)28-20(5)23-16-13-17-24(29-23)30-31(26(6,7)8)27(9,10)11;;;/h12-19H,1-11H3;2*1H;/q;;;+2/p-2/b28-20+;;;.

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

1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron has a molecular weight of 567.36 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron is sourced from PubChem (CID 117065460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).