dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine

C26H31Cl2FeN3 — CID 18719154

IUPACdichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
SMILESCC1=C(/C=N/c2c(C)cc(C)cc2C)N=C(/C=N/c2c(C)cc(C)cc2C)C1C.Cl[Fe]Cl
InChIInChI=1S/C26H31N3.2ClH.Fe/c1-15-9-17(3)25(18(4)10-15)27-13-23-21(7)22(8)24(29-23)14-28-26-19(5)11-16(2)12-20(26)6;;;/h9-14,21H,1-8H3;2*1H;/q;;;+2/p-2/b27-13+,28-14+;;;
InChIKeyNROFGPBWRKEXOB-IZFKIEQPSA-L
MW512.31 g/mol
LogP8.38
Rot. Bonds4

About dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine

dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine (PubChem CID 18719154) has the molecular formula C26H31Cl2FeN3 and a molecular weight of 512.31 g/mol. Its IUPAC name is dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine.

Molecular Properties

Compound Namedichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
PubChem CID18719154
Molecular FormulaC26H31Cl2FeN3
Molecular Weight512.31 g/mol
Exact Mass511.12
IUPAC Namedichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
SMILESCC1=C(/C=N/c2c(C)cc(C)cc2C)N=C(/C=N/c2c(C)cc(C)cc2C)C1C.Cl[Fe]Cl
InChIInChI=1S/C26H31N3.2ClH.Fe/c1-15-9-17(3)25(18(4)10-15)27-13-23-21(7)22(8)24(29-23)14-28-26-19(5)11-16(2)12-20(26)6;;;/h9-14,21H,1-8H3;2*1H;/q;;;+2/p-2/b27-13+,28-14+;;;
InChIKeyNROFGPBWRKEXOB-IZFKIEQPSA-L
XLogP8.38
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.31
LogP ≤ 58.38
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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Frequently Asked Questions

What is the IUPAC name of dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The IUPAC name of dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine (CID 18719154) is dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine.
What is the SMILES notation for dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The canonical SMILES for dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine is CC1=C(/C=N/c2c(C)cc(C)cc2C)N=C(/C=N/c2c(C)cc(C)cc2C)C1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
The InChIKey is NROFGPBWRKEXOB-IZFKIEQPSA-L. The full InChI is InChI=1S/C26H31N3.2ClH.Fe/c1-15-9-17(3)25(18(4)10-15)27-13-23-21(7)22(8)24(29-23)14-28-26-19(5)11-16(2)12-20(26)6;;;/h9-14,21H,1-8H3;2*1H;/q;;;+2/p-2/b27-13+,28-14+;;;.
What are the key properties of dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine?
dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine has a molecular weight of 512.31 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;1-[3,4-dimethyl-5-[(2,4,6-trimethylphenyl)iminomethyl]-3H-pyrrol-2-yl]-N-(2,4,6-trimethylphenyl)methanimine is sourced from PubChem (CID 18719154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).