dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine

C33H29Cl2FeN3O2 — CID 18718758

IUPACdichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine
SMILESC/C(=N\c1ccc(Oc2ccccc2)cc1)c1ccc(/C(C)=N/c2ccc(Oc3ccccc3)cc2)n1C.Cl[Fe]Cl
InChIInChI=1S/C33H29N3O2.2ClH.Fe/c1-24(34-26-14-18-30(19-15-26)37-28-10-6-4-7-11-28)32-22-23-33(36(32)3)25(2)35-27-16-20-31(21-17-27)38-29-12-8-5-9-13-29;;;/h4-23H,1-3H3;2*1H;/q;;;+2/p-2/b34-24+,35-25+;;;
InChIKeyCYQRVWNUZLPMAT-HNZPQQFJSA-L
MW626.37 g/mol
LogP10.27
Rot. Bonds8

About dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine

dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine (PubChem CID 18718758) has the molecular formula C33H29Cl2FeN3O2 and a molecular weight of 626.37 g/mol. Its IUPAC name is dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine
PubChem CID18718758
Molecular FormulaC33H29Cl2FeN3O2
Molecular Weight626.37 g/mol
Exact Mass625.10
IUPAC Namedichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine
SMILESC/C(=N\c1ccc(Oc2ccccc2)cc1)c1ccc(/C(C)=N/c2ccc(Oc3ccccc3)cc2)n1C.Cl[Fe]Cl
InChIInChI=1S/C33H29N3O2.2ClH.Fe/c1-24(34-26-14-18-30(19-15-26)37-28-10-6-4-7-11-28)32-22-23-33(36(32)3)25(2)35-27-16-20-31(21-17-27)38-29-12-8-5-9-13-29;;;/h4-23H,1-3H3;2*1H;/q;;;+2/p-2/b34-24+,35-25+;;;
InChIKeyCYQRVWNUZLPMAT-HNZPQQFJSA-L
XLogP10.27
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.37
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine?
The IUPAC name of dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine (CID 18718758) is dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine.
What is the SMILES notation for dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine?
The canonical SMILES for dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine is C/C(=N\c1ccc(Oc2ccccc2)cc1)c1ccc(/C(C)=N/c2ccc(Oc3ccccc3)cc2)n1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine?
The InChIKey is CYQRVWNUZLPMAT-HNZPQQFJSA-L. The full InChI is InChI=1S/C33H29N3O2.2ClH.Fe/c1-24(34-26-14-18-30(19-15-26)37-28-10-6-4-7-11-28)32-22-23-33(36(32)3)25(2)35-27-16-20-31(21-17-27)38-29-12-8-5-9-13-29;;;/h4-23H,1-3H3;2*1H;/q;;;+2/p-2/b34-24+,35-25+;;;.
What are the key properties of dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine?
dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine has a molecular weight of 626.37 g/mol, XLogP of 10.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine is sourced from PubChem (CID 18718758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).