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

C55H75Cl3N3Nd — CID 173243063

IUPACneodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
SMILESC(=N/c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)\c1cccc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C55H75N3.3ClH.Nd/c1-7-20-40(21-8-1)46-34-50(42-24-11-3-12-25-42)54(51(35-46)43-26-13-4-14-27-43)56-38-48-32-19-33-49(58-48)39-57-55-52(44-28-15-5-16-29-44)36-47(41-22-9-2-10-23-41)37-53(55)45-30-17-6-18-31-45;;;;/h19,32-45H,1-18,20-31H2;3*1H;/q;;;;+3/p-3/b56-38+,57-39+;;;;
InChIKeyJZXIMMUGPWZRLY-RMJIKCHASA-K
MW1028.82 g/mol
LogP7.88
Rot. Bonds10

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

neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride (PubChem CID 173243063) has the molecular formula C55H75Cl3N3Nd and a molecular weight of 1028.82 g/mol. Its IUPAC name is neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride.

Molecular Properties

Compound Nameneodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
PubChem CID173243063
Molecular FormulaC55H75Cl3N3Nd
Molecular Weight1028.82 g/mol
Exact Mass1024.41
IUPAC Nameneodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
SMILESC(=N/c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)\c1cccc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C55H75N3.3ClH.Nd/c1-7-20-40(21-8-1)46-34-50(42-24-11-3-12-25-42)54(51(35-46)43-26-13-4-14-27-43)56-38-48-32-19-33-49(58-48)39-57-55-52(44-28-15-5-16-29-44)36-47(41-22-9-2-10-23-41)37-53(55)45-30-17-6-18-31-45;;;;/h19,32-45H,1-18,20-31H2;3*1H;/q;;;;+3/p-3/b56-38+,57-39+;;;;
InChIKeyJZXIMMUGPWZRLY-RMJIKCHASA-K
XLogP7.88
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.82
LogP ≤ 57.88
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

Benzenamine, 4-(2,6-diphenyl-4-pyridinyl)-N,N-dimethyl-
CID 93126
2,6-Bis[1-(2,6-DI-I-propylphenylimino)ethyl]pyridine
CID 10930103
N-Benzylidene-4-(3-phenylbenzo[f]quinolin-1-yl)aniline
CID 379933
4-(2,6-diphenyl-4-pyridinyl)-N,N-diethylaniline
CID 2246796
4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-1,2,6-triphenylpyridin-1-ium
CID 98457249
1-(2-Adamantyl)-4-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methyl]piperazine
CID 127045961
2,6-Bis(2,4,6-trimethylphenyliminomethyl)pyridine
CID 10962075
N,N-dibutyl-2-methyl-4-[[4-[(E)-2-quinolin-4-ylethenyl]phenyl]iminomethyl]aniline
CID 53315569
N-[2,6-di(propan-2-yl)phenyl]-1-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 11434856
N-[4-(1-adamantyl)phenyl]-1-pyridin-3-ylmethanimine
CID 3436683
(E)-N-[4-(Adamantan-1-YL)phenyl]-1-(pyridin-4-YL)methanimine
CID 4444231
4-[(E)-2-(2,6-diphenylpyridin-4-yl)ethenyl]-N,N-diethylaniline
CID 6158768

Frequently Asked Questions

What is the IUPAC name of neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride?
The IUPAC name of neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride (CID 173243063) is neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride.
What is the SMILES notation for neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride?
The canonical SMILES for neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride is C(=N/c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)\c1cccc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[Nd+3].
What is the InChIKey of neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride?
The InChIKey is JZXIMMUGPWZRLY-RMJIKCHASA-K. The full InChI is InChI=1S/C55H75N3.3ClH.Nd/c1-7-20-40(21-8-1)46-34-50(42-24-11-3-12-25-42)54(51(35-46)43-26-13-4-14-27-43)56-38-48-32-19-33-49(58-48)39-57-55-52(44-28-15-5-16-29-44)36-47(41-22-9-2-10-23-41)37-53(55)45-30-17-6-18-31-45;;;;/h19,32-45H,1-18,20-31H2;3*1H;/q;;;;+3/p-3/b56-38+,57-39+;;;;.
What are the key properties of neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride?
neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride has a molecular weight of 1028.82 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride is sourced from PubChem (CID 173243063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).