1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron

C30H28Cl2FeN2O — CID 20702109

IUPAC1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
SMILESCC1=C(/N=C(\C)c2ccc(/C(C)=N/c3c4ccccc4cc4ccccc34)o2)C(C)CC=C1.Cl[Fe]Cl
InChIInChI=1S/C30H28N2O.2ClH.Fe/c1-19-10-9-11-20(2)29(19)31-21(3)27-16-17-28(33-27)22(4)32-30-25-14-7-5-12-23(25)18-24-13-6-8-15-26(24)30;;;/h5-10,12-18,20H,11H2,1-4H3;2*1H;/q;;;+2/p-2/b31-21+,32-22+;;;
InChIKeyAUHLCLLAXNHBAI-YRVITRNUSA-L
MW559.32 g/mol
LogP9.78
Rot. Bonds4

About 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron

1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron (PubChem CID 20702109) has the molecular formula C30H28Cl2FeN2O and a molecular weight of 559.32 g/mol. Its IUPAC name is 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron.

Molecular Properties

Compound Name1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
PubChem CID20702109
Molecular FormulaC30H28Cl2FeN2O
Molecular Weight559.32 g/mol
Exact Mass558.09
IUPAC Name1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
SMILESCC1=C(/N=C(\C)c2ccc(/C(C)=N/c3c4ccccc4cc4ccccc34)o2)C(C)CC=C1.Cl[Fe]Cl
InChIInChI=1S/C30H28N2O.2ClH.Fe/c1-19-10-9-11-20(2)29(19)31-21(3)27-16-17-28(33-27)22(4)32-30-25-14-7-5-12-23(25)18-24-13-6-8-15-26(24)30;;;/h5-10,12-18,20H,11H2,1-4H3;2*1H;/q;;;+2/p-2/b31-21+,32-22+;;;
InChIKeyAUHLCLLAXNHBAI-YRVITRNUSA-L
XLogP9.78
TPSA37.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.32
LogP ≤ 59.78
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

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
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron
CID 20701711
carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
CID 169018191
dichloroiron;1-[5-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine
CID 20701769
N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 23542305
N-anthracen-9-yl-1-[6-(N-anthracen-9-yl-C-methylcarbonimidoyl)-2-pyridinyl]ethanimine
CID 89292539
dichloroiron;(E)-1-[5-[(E)-C-methyl-N-triphenylsilylcarbonimidoyl]furan-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 20701761
N-cyclohexyl-1-[5-(C-methyl-N-phenylcarbonimidoyl)furan-2-yl]ethanimine;dichloroiron
CID 20702003
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140795238
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-phenylethanimine
CID 18718620
9-methylanthracene;naphthalene
CID 142881908

Frequently Asked Questions

What is the IUPAC name of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron?
The IUPAC name of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron (CID 20702109) is 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron.
What is the SMILES notation for 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron?
The canonical SMILES for 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron is CC1=C(/N=C(\C)c2ccc(/C(C)=N/c3c4ccccc4cc4ccccc34)o2)C(C)CC=C1.Cl[Fe]Cl.
What is the InChIKey of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron?
The InChIKey is AUHLCLLAXNHBAI-YRVITRNUSA-L. The full InChI is InChI=1S/C30H28N2O.2ClH.Fe/c1-19-10-9-11-20(2)29(19)31-21(3)27-16-17-28(33-27)22(4)32-30-25-14-7-5-12-23(25)18-24-13-6-8-15-26(24)30;;;/h5-10,12-18,20H,11H2,1-4H3;2*1H;/q;;;+2/p-2/b31-21+,32-22+;;;.
What are the key properties of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron?
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron has a molecular weight of 559.32 g/mol, XLogP of 9.78, 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-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron is sourced from PubChem (CID 20702109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).