1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride

C43H54Cl3FeN3 — CID 70012593

IUPAC1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride
SMILESClc1cc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C43H54ClN3.2ClH.Fe/c44-35-27-36(29-45-42-38(31-15-5-1-6-16-31)23-13-24-39(42)32-17-7-2-8-18-32)47-37(28-35)30-46-43-40(33-19-9-3-10-20-33)25-14-26-41(43)34-21-11-4-12-22-34;;;/h13-14,23-34H,1-12,15-22H2;2*1H;/q;;;+2/p-2/b45-29+,46-30+;;;
InChIKeyIZNGLSBKNVJKRW-HZYGELPVSA-L
MW775.13 g/mol
LogP7.43
Rot. Bonds8

About 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride

1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride (PubChem CID 70012593) has the molecular formula C43H54Cl3FeN3 and a molecular weight of 775.13 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride
PubChem CID70012593
Molecular FormulaC43H54Cl3FeN3
Molecular Weight775.13 g/mol
Exact Mass773.27
IUPAC Name1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride
SMILESClc1cc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C43H54ClN3.2ClH.Fe/c44-35-27-36(29-45-42-38(31-15-5-1-6-16-31)23-13-24-39(42)32-17-7-2-8-18-32)47-37(28-35)30-46-43-40(33-19-9-3-10-20-33)25-14-26-41(43)34-21-11-4-12-22-34;;;/h13-14,23-34H,1-12,15-22H2;2*1H;/q;;;+2/p-2/b45-29+,46-30+;;;
InChIKeyIZNGLSBKNVJKRW-HZYGELPVSA-L
XLogP7.43
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.13
LogP ≤ 57.43
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-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
CID 70012445
N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride
CID 173242929
1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine
CID 173242848
1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
CID 173243813
neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
CID 173243063
N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride
CID 173244845
N-[2,6-di(cycloheptyl)phenyl]-1-(6-naphthalen-1-yl-2-pyridinyl)methanimine
CID 167424007
2-[(2,6-dicyclohexylphenyl)iminomethyl]phenol
CID 137225896
1-[4-chloro-6-[(2,6-dibutylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dibutylphenyl)methanimine;iron(2+);dichloride
CID 70011558
1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene
CID 176589303
2-tert-butyl-6-[(2,6-dicyclohexylphenyl)iminomethyl]phenol
CID 137225880
(2,3-dichlorophenyl)cycloheptane
CID 166869288

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride?
The IUPAC name of 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride (CID 70012593) is 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride.
What is the SMILES notation for 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride?
The canonical SMILES for 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride is Clc1cc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)c1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride?
The InChIKey is IZNGLSBKNVJKRW-HZYGELPVSA-L. The full InChI is InChI=1S/C43H54ClN3.2ClH.Fe/c44-35-27-36(29-45-42-38(31-15-5-1-6-16-31)23-13-24-39(42)32-17-7-2-8-18-32)47-37(28-35)30-46-43-40(33-19-9-3-10-20-33)25-14-26-41(43)34-21-11-4-12-22-34;;;/h13-14,23-34H,1-12,15-22H2;2*1H;/q;;;+2/p-2/b45-29+,46-30+;;;.
What are the key properties of 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride?
1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride has a molecular weight of 775.13 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride is sourced from PubChem (CID 70012593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).