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

C44H57Cl2FeN3 — CID 70012445

IUPACN-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
SMILESCc1cc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C44H57N3.2ClH.Fe/c1-32-28-37(30-45-43-39(33-16-6-2-7-17-33)24-14-25-40(43)34-18-8-3-9-19-34)47-38(29-32)31-46-44-41(35-20-10-4-11-21-35)26-15-27-42(44)36-22-12-5-13-23-36;;;/h14-15,24-31,33-36H,2-13,16-23H2,1H3;2*1H;/q;;;+2/p-2/b45-30+,46-31+;;;
InChIKeyBSYWQXWLDDDZGE-MHPOLJACSA-L
MW754.71 g/mol
LogP7.09
Rot. Bonds8

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

N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride (PubChem CID 70012445) has the molecular formula C44H57Cl2FeN3 and a molecular weight of 754.71 g/mol. Its IUPAC name is N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride.

Molecular Properties

Compound NameN-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
PubChem CID70012445
Molecular FormulaC44H57Cl2FeN3
Molecular Weight754.71 g/mol
Exact Mass753.33
IUPAC NameN-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
SMILESCc1cc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C44H57N3.2ClH.Fe/c1-32-28-37(30-45-43-39(33-16-6-2-7-17-33)24-14-25-40(43)34-18-8-3-9-19-34)47-38(29-32)31-46-44-41(35-20-10-4-11-21-35)26-15-27-42(44)36-22-12-5-13-23-36;;;/h14-15,24-31,33-36H,2-13,16-23H2,1H3;2*1H;/q;;;+2/p-2/b45-30+,46-31+;;;
InChIKeyBSYWQXWLDDDZGE-MHPOLJACSA-L
XLogP7.09
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.71
LogP ≤ 57.09
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 N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride?
The IUPAC name of N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride (CID 70012445) is N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride.
What is the SMILES notation for N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride?
The canonical SMILES for N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride is Cc1cc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)c1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride?
The InChIKey is BSYWQXWLDDDZGE-MHPOLJACSA-L. The full InChI is InChI=1S/C44H57N3.2ClH.Fe/c1-32-28-37(30-45-43-39(33-16-6-2-7-17-33)24-14-25-40(43)34-18-8-3-9-19-34)47-38(29-32)31-46-44-41(35-20-10-4-11-21-35)26-15-27-42(44)36-22-12-5-13-23-36;;;/h14-15,24-31,33-36H,2-13,16-23H2,1H3;2*1H;/q;;;+2/p-2/b45-30+,46-31+;;;.
What are the key properties of N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride?
N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride has a molecular weight of 754.71 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride is sourced from PubChem (CID 70012445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).