dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine

C27H20Cl2FeN3 — CID 18719434

IUPACdichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine
SMILESC/C(=N\c1cccc2ccccc12)c1ccc(/C=N/c2cccc3ccccc23)[n-]1.Cl[Fe+]Cl
InChIInChI=1S/C27H20N3.2ClH.Fe/c1-19(29-27-15-7-11-21-9-3-5-13-24(21)27)25-17-16-22(30-25)18-28-26-14-6-10-20-8-2-4-12-23(20)26;;;/h2-18H,1H3;2*1H;/q-1;;;+3/p-2/b28-18+,29-19+;;;
InChIKeyBPQGQZURUKPFSJ-LFUBXPJYSA-L
MW513.23 g/mol
LogP8.22
Rot. Bonds4

About dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine

dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine (PubChem CID 18719434) has the molecular formula C27H20Cl2FeN3 and a molecular weight of 513.23 g/mol. Its IUPAC name is dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine.

Molecular Properties

Compound Namedichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine
PubChem CID18719434
Molecular FormulaC27H20Cl2FeN3
Molecular Weight513.23 g/mol
Exact Mass512.04
IUPAC Namedichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine
SMILESC/C(=N\c1cccc2ccccc12)c1ccc(/C=N/c2cccc3ccccc23)[n-]1.Cl[Fe+]Cl
InChIInChI=1S/C27H20N3.2ClH.Fe/c1-19(29-27-15-7-11-21-9-3-5-13-24(21)27)25-17-16-22(30-25)18-28-26-14-6-10-20-8-2-4-12-23(20)26;;;/h2-18H,1H3;2*1H;/q-1;;;+3/p-2/b28-18+,29-19+;;;
InChIKeyBPQGQZURUKPFSJ-LFUBXPJYSA-L
XLogP8.22
TPSA38.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.23
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-methyl-5-(naphthalen-1-yliminomethyl)pyrrol-2-yl]-N-naphthalen-1-ylethanimine
CID 18719145
iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
CID 22482894
dichloroiron;1-[5-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine
CID 20701769
1-(1,2-dihydroacenaphthylen-5-yl)-N-naphthalen-1-ylethanimine
CID 71397092
N-naphthalen-1-yl-1-[4-(naphthalen-1-yliminomethyl)phenyl]methanimine
CID 3811018
1-(2,6-dimethylphenyl)-N-naphthalen-1-ylmethanimine
CID 71530075
N-naphthalen-1-ylpropanimidoyl chloride
CID 134896814
N-naphthalen-1-yl-4-phenylbutan-2-imine
CID 157374253
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron
CID 20701711
N'-naphthalen-1-ylmethanimidamide
CID 86244741
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
2-[(3-chloro-2-methylphenyl)iminomethyl]naphthalen-1-ol
CID 135953569

Frequently Asked Questions

What is the IUPAC name of dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine?
The IUPAC name of dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine (CID 18719434) is dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine.
What is the SMILES notation for dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine?
The canonical SMILES for dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine is C/C(=N\c1cccc2ccccc12)c1ccc(/C=N/c2cccc3ccccc23)[n-]1.Cl[Fe+]Cl.
What is the InChIKey of dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine?
The InChIKey is BPQGQZURUKPFSJ-LFUBXPJYSA-L. The full InChI is InChI=1S/C27H20N3.2ClH.Fe/c1-19(29-27-15-7-11-21-9-3-5-13-24(21)27)25-17-16-22(30-25)18-28-26-14-6-10-20-8-2-4-12-23(20)26;;;/h2-18H,1H3;2*1H;/q-1;;;+3/p-2/b28-18+,29-19+;;;.
What are the key properties of dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine?
dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine has a molecular weight of 513.23 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron(1+);N-naphthalen-1-yl-1-[5-(naphthalen-1-yliminomethyl)pyrrol-1-id-2-yl]ethanimine is sourced from PubChem (CID 18719434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).