N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride

C45H59Cl3N3Nd — CID 173244845

IUPACN-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride
SMILESCc1cc(C2CCCCC2)c(/N=C/c2cccc(/C=N/c3c(C4CCCCC4)cc(C)cc3C3CCCCC3)n2)c(C2CCCCC2)c1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C45H59N3.3ClH.Nd/c1-32-26-40(34-16-7-3-8-17-34)44(41(27-32)35-18-9-4-10-19-35)46-30-38-24-15-25-39(48-38)31-47-45-42(36-20-11-5-12-21-36)28-33(2)29-43(45)37-22-13-6-14-23-37;;;;/h15,24-31,34-37H,3-14,16-23H2,1-2H3;3*1H;/q;;;;+3/p-3/b46-30+,47-31+;;;;
InChIKeyRYEBLPUEBLGSQT-YLPRGNKCSA-K
MW892.59 g/mol
LogP4.40
Rot. Bonds8

About N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride

N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride (PubChem CID 173244845) has the molecular formula C45H59Cl3N3Nd and a molecular weight of 892.59 g/mol. Its IUPAC name is N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride.

Molecular Properties

Compound NameN-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride
PubChem CID173244845
Molecular FormulaC45H59Cl3N3Nd
Molecular Weight892.59 g/mol
Exact Mass888.29
IUPAC NameN-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride
SMILESCc1cc(C2CCCCC2)c(/N=C/c2cccc(/C=N/c3c(C4CCCCC4)cc(C)cc3C3CCCCC3)n2)c(C2CCCCC2)c1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C45H59N3.3ClH.Nd/c1-32-26-40(34-16-7-3-8-17-34)44(41(27-32)35-18-9-4-10-19-35)46-30-38-24-15-25-39(48-38)31-47-45-42(36-20-11-5-12-21-36)28-33(2)29-43(45)37-22-13-6-14-23-37;;;;/h15,24-31,34-37H,3-14,16-23H2,1-2H3;3*1H;/q;;;;+3/p-3/b46-30+,47-31+;;;;
InChIKeyRYEBLPUEBLGSQT-YLPRGNKCSA-K
XLogP4.40
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500892.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
CID 173243063
N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
CID 70012445
1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
CID 173243813
N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride
CID 173242929
1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride
CID 70012593
1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine
CID 173242848
N-(2,6-diethyl-4-methylphenyl)-1-[6-[(2,6-diethyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 70011747
carbanide;iron(2+);N-(2,4,6-trimethylphenyl)-1-[6-[(2,4,6-trimethylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 22968339
N-[2,6-di(cycloheptyl)phenyl]-1-(6-naphthalen-1-yl-2-pyridinyl)methanimine
CID 167424007
N-(2,3,4,5,6-pentamethylphenyl)-1-[6-[(2,3,4,5,6-pentamethylphenyl)iminomethyl]-2-pyridinyl]methanimine
CID 90442397
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
1,3-dicyclohexyl-2,5-dimethylbenzene
CID 91568948

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride?
The IUPAC name of N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride (CID 173244845) is N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride.
What is the SMILES notation for N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride?
The canonical SMILES for N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride is Cc1cc(C2CCCCC2)c(/N=C/c2cccc(/C=N/c3c(C4CCCCC4)cc(C)cc3C3CCCCC3)n2)c(C2CCCCC2)c1.[Cl-].[Cl-].[Cl-].[Nd+3].
What is the InChIKey of N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride?
The InChIKey is RYEBLPUEBLGSQT-YLPRGNKCSA-K. The full InChI is InChI=1S/C45H59N3.3ClH.Nd/c1-32-26-40(34-16-7-3-8-17-34)44(41(27-32)35-18-9-4-10-19-35)46-30-38-24-15-25-39(48-38)31-47-45-42(36-20-11-5-12-21-36)28-33(2)29-43(45)37-22-13-6-14-23-37;;;;/h15,24-31,34-37H,3-14,16-23H2,1-2H3;3*1H;/q;;;;+3/p-3/b46-30+,47-31+;;;;.
What are the key properties of N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride?
N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride has a molecular weight of 892.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dicyclohexyl-4-methylphenyl)-1-[6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]methanimine;neodymium(3+);trichloride is sourced from PubChem (CID 173244845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).