dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine

C31H27Cl2FeN3 — CID 58667103

IUPACdichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
SMILESC/C(=N\c1c(C)ccc2ccccc12)c1cccc(/C(C)=N/c2c(C)ccc3ccccc23)n1.Cl[Fe]Cl
InChIInChI=1S/C31H27N3.2ClH.Fe/c1-20-16-18-24-10-5-7-12-26(24)30(20)32-22(3)28-14-9-15-29(34-28)23(4)33-31-21(2)17-19-25-11-6-8-13-27(25)31;;;/h5-19H,1-4H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;
InChIKeyDIWPBADCNFLDGW-YBWNPHJNSA-L
MW568.33 g/mol
LogP9.66
Rot. Bonds4

About dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine

dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine (PubChem CID 58667103) has the molecular formula C31H27Cl2FeN3 and a molecular weight of 568.33 g/mol. Its IUPAC name is dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
PubChem CID58667103
Molecular FormulaC31H27Cl2FeN3
Molecular Weight568.33 g/mol
Exact Mass567.09
IUPAC Namedichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
SMILESC/C(=N\c1c(C)ccc2ccccc12)c1cccc(/C(C)=N/c2c(C)ccc3ccccc23)n1.Cl[Fe]Cl
InChIInChI=1S/C31H27N3.2ClH.Fe/c1-20-16-18-24-10-5-7-12-26(24)30(20)32-22(3)28-14-9-15-29(34-28)23(4)33-31-21(2)17-19-25-11-6-8-13-27(25)31;;;/h5-19H,1-4H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;
InChIKeyDIWPBADCNFLDGW-YBWNPHJNSA-L
XLogP9.66
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.33
LogP ≤ 59.66
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'}

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Related Compounds

N-anthracen-9-yl-1-[6-(N-anthracen-9-yl-C-methylcarbonimidoyl)-2-pyridinyl]ethanimine
CID 89292539
chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichlorochromium
CID 72644654
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium;trichloride
CID 173243974
N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 169189413
N-(2-chloro-4,6-dimethylphenyl)-1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 59305956
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;dichloroiron
CID 163240919
iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
CID 22482894
bis(dichloroiron);N-(4-methylphenyl)-1-[6-[C-methyl-N-[2,3,5,6-tetramethyl-4-[1-[6-[C-methyl-N-(4-methylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]carbonimidoyl]-2-pyridinyl]ethanimine
CID 59979082
N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 161432910
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;2,2-dimethylpropan-1-ol;iron
CID 171405736
bis(dichloroiron);N-(3,5-dimethylphenyl)-1-[6-[N-[4-[[4-[1-[6-[N-(3,5-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 58660070

Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine?
The IUPAC name of dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine (CID 58667103) is dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine.
What is the SMILES notation for dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine?
The canonical SMILES for dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine is C/C(=N\c1c(C)ccc2ccccc12)c1cccc(/C(C)=N/c2c(C)ccc3ccccc23)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine?
The InChIKey is DIWPBADCNFLDGW-YBWNPHJNSA-L. The full InChI is InChI=1S/C31H27N3.2ClH.Fe/c1-20-16-18-24-10-5-7-12-26(24)30(20)32-22(3)28-14-9-15-29(34-28)23(4)33-31-21(2)17-19-25-11-6-8-13-27(25)31;;;/h5-19H,1-4H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;.
What are the key properties of dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine?
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine has a molecular weight of 568.33 g/mol, XLogP of 9.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine is sourced from PubChem (CID 58667103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).