carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine

C27H33FeN3 — CID 22968339

IUPACcarbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine
SMILESCc1cc(C)c(/N=C/c2cccc(/C=N/c3c(C)cc(C)cc3C)n2)c(C)c1.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C25H27N3.2CH3.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-7-9-23(28-22)15-27-25-20(5)12-17(2)13-21(25)6;;;/h7-15H,1-6H3;2*1H3;/q;2*-1;+2/b26-14+,27-15+;;;
InChIKeyHDGSPNHTWZVTIF-RYSUYRDUSA-N
MW455.43 g/mol
LogP7.33
Rot. Bonds4

About carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine

carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine (PubChem CID 22968339) has the molecular formula C27H33FeN3 and a molecular weight of 455.43 g/mol. Its IUPAC name is carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine.

Molecular Properties

Compound Namecarbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine
PubChem CID22968339
Molecular FormulaC27H33FeN3
Molecular Weight455.43 g/mol
Exact Mass455.20
IUPAC Namecarbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine
SMILESCc1cc(C)c(/N=C/c2cccc(/C=N/c3c(C)cc(C)cc3C)n2)c(C)c1.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C25H27N3.2CH3.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-7-9-23(28-22)15-27-25-20(5)12-17(2)13-21(25)6;;;/h7-15H,1-6H3;2*1H3;/q;2*-1;+2/b26-14+,27-15+;;;
InChIKeyHDGSPNHTWZVTIF-RYSUYRDUSA-N
XLogP7.33
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trimethyl-N-[[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methyl]aniline
CID 122399400
N-(2,6-diethyl-4-methylphenyl)-1-[6-[(2,6-diethyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 70011747
N-(2,3,4,5,6-pentamethylphenyl)-1-[6-[(2,3,4,5,6-pentamethylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 90442397
1-[4-chloro-6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)methanimine;iron(3+);trichloride
CID 70012820
iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride
CID 70013505
1-[4-chloro-6-[(2,6-dimethylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dimethylphenyl)methanimine;neodymium(3+);trichloride
CID 173243115
N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride
CID 173244845
N-[4-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-2,6-dimethylphenyl]-1-[6-[[4-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-2,6-dimethylphenyl]iminomethyl]-2-pyridinyl]methanimine;N-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-1-[6-[N-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine
CID 162140001
N-[2,6-di(propan-2-yl)phenyl]-1-[6-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-4-methyl-2-pyridinyl]methanimine;neodymium(3+);trichloride
CID 173243069
N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
CID 70012445
cobalt(3+);N-(2,4,6-tripropylphenyl)-1-[6-[(2,4,6-tripropylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
CID 70012064
5-tert-butyl-2-[(2,4,6-trimethylphenyl)iminomethyl]quinolin-8-ol
CID 137266657

Frequently Asked Questions

What is the IUPAC name of carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine?
The IUPAC name of carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine (CID 22968339) is carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine.
What is the SMILES notation for carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine?
The canonical SMILES for carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine is Cc1cc(C)c(/N=C/c2cccc(/C=N/c3c(C)cc(C)cc3C)n2)c(C)c1.[CH3-].[CH3-].[Fe+2].
What is the InChIKey of carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine?
The InChIKey is HDGSPNHTWZVTIF-RYSUYRDUSA-N. The full InChI is InChI=1S/C25H27N3.2CH3.Fe/c1-16-10-18(3)24(19(4)11-16)26-14-22-8-7-9-23(28-22)15-27-25-20(5)12-17(2)13-21(25)6;;;/h7-15H,1-6H3;2*1H3;/q;2*-1;+2/b26-14+,27-15+;;;.
What are the key properties of carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine?
carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine has a molecular weight of 455.43 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 22968339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).