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

C32H26Cl2FeN3O2 — CID 18719443

IUPACdichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine
SMILESC/C(=N\c1ccc(Oc2ccccc2)cc1)c1ccc(/C(C)=N/c2ccc(Oc3ccccc3)cc2)[n-]1.Cl[Fe+]Cl
InChIInChI=1S/C32H26N3O2.2ClH.Fe/c1-23(33-25-13-17-29(18-14-25)36-27-9-5-3-6-10-27)31-21-22-32(35-31)24(2)34-26-15-19-30(20-16-26)37-28-11-7-4-8-12-28;;;/h3-22H,1-2H3;2*1H;/q-1;;;+3/p-2/b33-23+,34-24+;;;
InChIKeyPYJFFYWPHZZEGJ-JMLBDHGPSA-L
MW611.33 g/mol
LogP9.89
Rot. Bonds8

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

dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine (PubChem CID 18719443) has the molecular formula C32H26Cl2FeN3O2 and a molecular weight of 611.33 g/mol. Its IUPAC name is dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine.

Molecular Properties

Compound Namedichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine
PubChem CID18719443
Molecular FormulaC32H26Cl2FeN3O2
Molecular Weight611.33 g/mol
Exact Mass610.08
IUPAC Namedichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine
SMILESC/C(=N\c1ccc(Oc2ccccc2)cc1)c1ccc(/C(C)=N/c2ccc(Oc3ccccc3)cc2)[n-]1.Cl[Fe+]Cl
InChIInChI=1S/C32H26N3O2.2ClH.Fe/c1-23(33-25-13-17-29(18-14-25)36-27-9-5-3-6-10-27)31-21-22-32(35-31)24(2)34-26-15-19-30(20-16-26)37-28-11-7-4-8-12-28;;;/h3-22H,1-2H3;2*1H;/q-1;;;+3/p-2/b33-23+,34-24+;;;
InChIKeyPYJFFYWPHZZEGJ-JMLBDHGPSA-L
XLogP9.89
TPSA57.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.33
LogP ≤ 59.89
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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Related Compounds

dichloroiron;1-[1-methyl-5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-2-yl]-N-(4-phenoxyphenyl)ethanimine
CID 18718758
2-[N-[4-[3-[1-(2-hydroxyphenyl)ethylideneamino]phenoxy]phenyl]-C-methylcarbonimidoyl]phenol
CID 139069501
N'-(4-phenoxyphenyl)cyclopropanecarboximidamide
CID 63174147
ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate
CID 122577792
(4-phenoxyphenyl) N-hydroxyethanimidate
CID 173403017
bis(4-phenoxyphenyl)iodanium;1,1,1-trifluoroethane
CID 163937368
chlorophosphonic acid;1-methyl-4-phenoxybenzene
CID 88791217
(4-methylphenyl)-(4-phenoxyphenyl)borinic acid
CID 140548117
(4-cyanophenyl) 4-phenoxy-N-phenylbenzenecarboximidate
CID 10916146
potassium phenoxybenzene
CID 19858586
CID 159259752
CID 159259752
iron;phenoxybenzene
CID 174434720

Frequently Asked Questions

What is the IUPAC name of dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine?
The IUPAC name of dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine (CID 18719443) is dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine.
What is the SMILES notation for dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine?
The canonical SMILES for dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine is C/C(=N\c1ccc(Oc2ccccc2)cc1)c1ccc(/C(C)=N/c2ccc(Oc3ccccc3)cc2)[n-]1.Cl[Fe+]Cl.
What is the InChIKey of dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine?
The InChIKey is PYJFFYWPHZZEGJ-JMLBDHGPSA-L. The full InChI is InChI=1S/C32H26N3O2.2ClH.Fe/c1-23(33-25-13-17-29(18-14-25)36-27-9-5-3-6-10-27)31-21-22-32(35-31)24(2)34-26-15-19-30(20-16-26)37-28-11-7-4-8-12-28;;;/h3-22H,1-2H3;2*1H;/q-1;;;+3/p-2/b33-23+,34-24+;;;.
What are the key properties of dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine?
dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine has a molecular weight of 611.33 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron(1+);1-[5-[C-methyl-N-(4-phenoxyphenyl)carbonimidoyl]pyrrol-1-id-2-yl]-N-(4-phenoxyphenyl)ethanimine is sourced from PubChem (CID 18719443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).