dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine

C26H30Cl2FeN4 — CID 140654530

IUPACdichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine
SMILESC/C(=N\c1ccccc1C(C)C)c1ccnc(/C(C)=N/c2ccccc2C(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C26H30N4.2ClH.Fe/c1-17(2)21-11-7-9-13-24(21)28-19(5)23-15-16-27-26(30-23)20(6)29-25-14-10-8-12-22(25)18(3)4;;;/h7-18H,1-6H3;2*1H;/q;;;+2/p-2/b28-19+,29-20+;;;
InChIKeyPLXKHMASUPTCSM-KRAYHYIOSA-L
MW525.31 g/mol
LogP8.38
Rot. Bonds6

About dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine

dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine (PubChem CID 140654530) has the molecular formula C26H30Cl2FeN4 and a molecular weight of 525.31 g/mol. Its IUPAC name is dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine
PubChem CID140654530
Molecular FormulaC26H30Cl2FeN4
Molecular Weight525.31 g/mol
Exact Mass524.12
IUPAC Namedichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine
SMILESC/C(=N\c1ccccc1C(C)C)c1ccnc(/C(C)=N/c2ccccc2C(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C26H30N4.2ClH.Fe/c1-17(2)21-11-7-9-13-24(21)28-19(5)23-15-16-27-26(30-23)20(6)29-25-14-10-8-12-22(25)18(3)4;;;/h7-18H,1-6H3;2*1H;/q;;;+2/p-2/b28-19+,29-20+;;;
InChIKeyPLXKHMASUPTCSM-KRAYHYIOSA-L
XLogP8.38
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.31
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine?
The IUPAC name of dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine (CID 140654530) is dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine.
What is the SMILES notation for dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine?
The canonical SMILES for dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine is C/C(=N\c1ccccc1C(C)C)c1ccnc(/C(C)=N/c2ccccc2C(C)C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine?
The InChIKey is PLXKHMASUPTCSM-KRAYHYIOSA-L. The full InChI is InChI=1S/C26H30N4.2ClH.Fe/c1-17(2)21-11-7-9-13-24(21)28-19(5)23-15-16-27-26(30-23)20(6)29-25-14-10-8-12-22(25)18(3)4;;;/h7-18H,1-6H3;2*1H;/q;;;+2/p-2/b28-19+,29-20+;;;.
What are the key properties of dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine?
dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine has a molecular weight of 525.31 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine is sourced from PubChem (CID 140654530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).