1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride

C57H79Cl3N3V-3 — CID 173244787

IUPAC1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride
SMILESC/C(=N\c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)c1cccc(/C(C)=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C57H79N3.3ClH.V/c1-40(58-56-50(44-26-13-5-14-27-44)36-48(42-22-9-3-10-23-42)37-51(56)45-28-15-6-16-29-45)54-34-21-35-55(60-54)41(2)59-57-52(46-30-17-7-18-31-46)38-49(43-24-11-4-12-25-43)39-53(57)47-32-19-8-20-33-47;;;;/h21,34-39,42-47H,3-20,22-33H2,1-2H3;3*1H;/p-3/b58-40+,59-41+;;;;
InChIKeyDEJRZIFDYCOMQQ-VQNZCSJQSA-K
MW963.58 g/mol
LogP8.66
Rot. Bonds10

About 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride

1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride (PubChem CID 173244787) has the molecular formula C57H79Cl3N3V-3 and a molecular weight of 963.58 g/mol. Its IUPAC name is 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride.

Molecular Properties

Compound Name1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride
PubChem CID173244787
Molecular FormulaC57H79Cl3N3V-3
Molecular Weight963.58 g/mol
Exact Mass961.48
IUPAC Name1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride
SMILESC/C(=N\c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)c1cccc(/C(C)=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C57H79N3.3ClH.V/c1-40(58-56-50(44-26-13-5-14-27-44)36-48(42-22-9-3-10-23-42)37-51(56)45-28-15-6-16-29-45)54-34-21-35-55(60-54)41(2)59-57-52(46-30-17-7-18-31-46)38-49(43-24-11-4-12-25-43)39-53(57)47-32-19-8-20-33-47;;;;/h21,34-39,42-47H,3-20,22-33H2,1-2H3;3*1H;/p-3/b58-40+,59-41+;;;;
InChIKeyDEJRZIFDYCOMQQ-VQNZCSJQSA-K
XLogP8.66
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.58
LogP ≤ 58.66
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

1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride
CID 173243190
1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride
CID 173243535
neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
CID 173243063
chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835
carbanide;cobalt(2+);1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 59100370
1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine
CID 173242848
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride
CID 173243023
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-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride
CID 173242929
N-(2-chloro-3,4,5,6-tetramethylphenyl)-1-[6-[N-(2-chloro-3,4,5,6-tetramethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dichloroiron
CID 169189413

Frequently Asked Questions

What is the IUPAC name of 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride?
The IUPAC name of 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride (CID 173244787) is 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride.
What is the SMILES notation for 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride?
The canonical SMILES for 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride is C/C(=N\c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)c1cccc(/C(C)=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride?
The InChIKey is DEJRZIFDYCOMQQ-VQNZCSJQSA-K. The full InChI is InChI=1S/C57H79N3.3ClH.V/c1-40(58-56-50(44-26-13-5-14-27-44)36-48(42-22-9-3-10-23-42)37-51(56)45-28-15-6-16-29-45)54-34-21-35-55(60-54)41(2)59-57-52(46-30-17-7-18-31-46)38-49(43-24-11-4-12-25-43)39-53(57)47-32-19-8-20-33-47;;;;/h21,34-39,42-47H,3-20,22-33H2,1-2H3;3*1H;/p-3/b58-40+,59-41+;;;;.
What are the key properties of 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride?
1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride has a molecular weight of 963.58 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride is sourced from PubChem (CID 173244787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).