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

C27H41Cl2FeN2OP — CID 117065460

IUPAC1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(OP(C(C)(C)C)C(C)(C)C)n1.Cl[Fe]Cl
InChIInChI=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+;;;
InChIKeyAXNZDVLPGFYUGH-AZRBKALWSA-L
MW567.36 g/mol
LogP10.22
Rot. Bonds6

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 Name1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron
PubChem CID117065460
Molecular FormulaC27H41Cl2FeN2OP
Molecular Weight567.36 g/mol
Exact Mass566.17
IUPAC Name1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(OP(C(C)(C)C)C(C)(C)C)n1.Cl[Fe]Cl
InChIInChI=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+;;;
InChIKeyAXNZDVLPGFYUGH-AZRBKALWSA-L
XLogP10.22
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.36
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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).