1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron

C32H24Cl2FeN2O — CID 20701711

IUPAC1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron
SMILESC/C(=N\c1cccc2ccccc12)c1ccc(/C(C)=N/c2c3ccccc3cc3ccccc23)o1.Cl[Fe]Cl
InChIInChI=1S/C32H24N2O.2ClH.Fe/c1-21(33-29-17-9-13-23-10-3-6-14-26(23)29)30-18-19-31(35-30)22(2)34-32-27-15-7-4-11-24(27)20-25-12-5-8-16-28(25)32;;;/h3-20H,1-2H3;2*1H;/q;;;+2/p-2/b33-21+,34-22+;;;
InChIKeyCOOMXZOZYOSTOK-XAHYBGMSSA-L
MW579.31 g/mol
LogP10.40
Rot. Bonds4

About 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron

1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron (PubChem CID 20701711) has the molecular formula C32H24Cl2FeN2O and a molecular weight of 579.31 g/mol. Its IUPAC name is 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron.

Molecular Properties

Compound Name1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron
PubChem CID20701711
Molecular FormulaC32H24Cl2FeN2O
Molecular Weight579.31 g/mol
Exact Mass578.06
IUPAC Name1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron
SMILESC/C(=N\c1cccc2ccccc12)c1ccc(/C(C)=N/c2c3ccccc3cc3ccccc23)o1.Cl[Fe]Cl
InChIInChI=1S/C32H24N2O.2ClH.Fe/c1-21(33-29-17-9-13-23-10-3-6-14-26(23)29)30-18-19-31(35-30)22(2)34-32-27-15-7-4-11-24(27)20-25-12-5-8-16-28(25)32;;;/h3-20H,1-2H3;2*1H;/q;;;+2/p-2/b33-21+,34-22+;;;
InChIKeyCOOMXZOZYOSTOK-XAHYBGMSSA-L
XLogP10.40
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.31
LogP ≤ 510.40
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

dichloroiron;1-[5-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine
CID 20701769
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
CID 20702109
N-anthracen-9-yl-1-[6-(N-anthracen-9-yl-C-methylcarbonimidoyl)-2-pyridinyl]ethanimine
CID 89292539
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
CID 22482894
dichloroiron;(E)-1-[5-[(E)-C-methyl-N-triphenylsilylcarbonimidoyl]furan-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 20701761
N-naphthalen-1-ylpropanimidoyl chloride
CID 134896814
1-(1,2-dihydroacenaphthylen-5-yl)-N-naphthalen-1-ylethanimine
CID 71397092
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-phenylethanimine
CID 18718620
N-naphthalen-1-yl-4-phenylbutan-2-imine
CID 157374253
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
CID 18719236
dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140795238

Frequently Asked Questions

What is the IUPAC name of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron?
The IUPAC name of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron (CID 20701711) is 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron.
What is the SMILES notation for 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron?
The canonical SMILES for 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron is C/C(=N\c1cccc2ccccc12)c1ccc(/C(C)=N/c2c3ccccc3cc3ccccc23)o1.Cl[Fe]Cl.
What is the InChIKey of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron?
The InChIKey is COOMXZOZYOSTOK-XAHYBGMSSA-L. The full InChI is InChI=1S/C32H24N2O.2ClH.Fe/c1-21(33-29-17-9-13-23-10-3-6-14-26(23)29)30-18-19-31(35-30)22(2)34-32-27-15-7-4-11-24(27)20-25-12-5-8-16-28(25)32;;;/h3-20H,1-2H3;2*1H;/q;;;+2/p-2/b33-21+,34-22+;;;.
What are the key properties of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron?
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron has a molecular weight of 579.31 g/mol, XLogP of 10.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron is sourced from PubChem (CID 20701711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).