dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine

C37H53Cl2FeN5 — CID 140654124

IUPACdichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine
SMILESC/C(=N\c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ncnc(/C(C)=N/c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C37H53N5.2ClH.Fe/c1-20(2)28-15-30(22(5)6)34(31(16-28)23(7)8)40-26(13)36-38-19-39-37(42-36)27(14)41-35-32(24(9)10)17-29(21(3)4)18-33(35)25(11)12;;;/h15-25H,1-14H3;2*1H;/q;;;+2/p-2/b40-26+,41-27+;;;
InChIKeyGGLBLCPVIDNPMQ-MYEAJWJCSA-L
MW694.62 g/mol
LogP12.27
Rot. Bonds10

About dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine

dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine (PubChem CID 140654124) has the molecular formula C37H53Cl2FeN5 and a molecular weight of 694.62 g/mol. Its IUPAC name is dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine.

Molecular Properties

Compound Namedichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine
PubChem CID140654124
Molecular FormulaC37H53Cl2FeN5
Molecular Weight694.62 g/mol
Exact Mass693.30
IUPAC Namedichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine
SMILESC/C(=N\c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ncnc(/C(C)=N/c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.Cl[Fe]Cl
InChIInChI=1S/C37H53N5.2ClH.Fe/c1-20(2)28-15-30(22(5)6)34(31(16-28)23(7)8)40-26(13)36-38-19-39-37(42-36)27(14)41-35-32(24(9)10)17-29(21(3)4)18-33(35)25(11)12;;;/h15-25H,1-14H3;2*1H;/q;;;+2/p-2/b40-26+,41-27+;;;
InChIKeyGGLBLCPVIDNPMQ-MYEAJWJCSA-L
XLogP12.27
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.62
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]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

dichloroiron;N-[2,6-di(propan-2-yl)phenyl]-1-[4-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,3,5-triazin-2-yl]ethanimine
CID 140654190
1-[4-chloro-6-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine;vanadium;trichloride
CID 173244716
dichloroiron;1-[2-[C-methyl-N-(2-propan-2-ylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2-propan-2-ylphenyl)ethanimine
CID 140654530
2-N,3-N-bis[4-chloro-2,6-di(propan-2-yl)phenyl]butane-2,3-diimine
CID 102208627
dichloroiron;1-[2-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrimidin-4-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968203
iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride
CID 173244477
N-(2-chloro-6-methylphenyl)-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 161432910
1-(6-ditert-butylphosphanyloxy-2-pyridinyl)-N-[2,6-di(propan-2-yl)phenyl]ethanimine;dichloroiron
CID 117065460
dichlorocobalt;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 21133068
azane;N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
CID 16726514
bis(dichloroiron);1-[6-[N-[4-[[3,5-dimethyl-4-[1-[6-[C-methyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenyl]methyl]-2,6-dimethylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-N-(4-propan-2-ylphenyl)ethanimine
CID 143095305
benzene;bis(N-[2,6-di(propan-2-yl)phenyl]-1-[7-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1,8-naphthyridin-2-yl]ethanimine);nickel;dibromide
CID 139142390

Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine?
The IUPAC name of dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine (CID 140654124) is dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine.
What is the SMILES notation for dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine?
The canonical SMILES for dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine is C/C(=N\c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ncnc(/C(C)=N/c2c(C(C)C)cc(C(C)C)cc2C(C)C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine?
The InChIKey is GGLBLCPVIDNPMQ-MYEAJWJCSA-L. The full InChI is InChI=1S/C37H53N5.2ClH.Fe/c1-20(2)28-15-30(22(5)6)34(31(16-28)23(7)8)40-26(13)36-38-19-39-37(42-36)27(14)41-35-32(24(9)10)17-29(21(3)4)18-33(35)25(11)12;;;/h15-25H,1-14H3;2*1H;/q;;;+2/p-2/b40-26+,41-27+;;;.
What are the key properties of dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine?
dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine has a molecular weight of 694.62 g/mol, XLogP of 12.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[4-[C-methyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbonimidoyl]-1,3,5-triazin-2-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]ethanimine is sourced from PubChem (CID 140654124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).