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

C57H78Cl4N3V-3 — CID 173243190

IUPAC1-[4-chloro-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)c1cc(Cl)cc(/C(C)=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C57H78ClN3.3ClH.V/c1-39(59-56-50(43-25-13-5-14-26-43)33-47(41-21-9-3-10-22-41)34-51(56)44-27-15-6-16-28-44)54-37-49(58)38-55(61-54)40(2)60-57-52(45-29-17-7-18-30-45)35-48(42-23-11-4-12-24-42)36-53(57)46-31-19-8-20-32-46;;;;/h33-38,41-46H,3-32H2,1-2H3;3*1H;/p-3/b59-39+,60-40+;;;;
InChIKeyMEDRBSSWOHBBIH-KIUZNZAASA-K
MW998.03 g/mol
LogP9.31
Rot. Bonds10

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

1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride (PubChem CID 173243190) has the molecular formula C57H78Cl4N3V-3 and a molecular weight of 998.03 g/mol. Its IUPAC name is 1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride
PubChem CID173243190
Molecular FormulaC57H78Cl4N3V-3
Molecular Weight998.03 g/mol
Exact Mass995.44
IUPAC Name1-[4-chloro-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)c1cc(Cl)cc(/C(C)=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C57H78ClN3.3ClH.V/c1-39(59-56-50(43-25-13-5-14-26-43)33-47(41-21-9-3-10-22-41)34-51(56)44-27-15-6-16-28-44)54-37-49(58)38-55(61-54)40(2)60-57-52(45-29-17-7-18-30-45)35-48(42-23-11-4-12-24-42)36-53(57)46-31-19-8-20-32-46;;;;/h33-38,41-46H,3-32H2,1-2H3;3*1H;/p-3/b59-39+,60-40+;;;;
InChIKeyMEDRBSSWOHBBIH-KIUZNZAASA-K
XLogP9.31
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.03
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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
1-[6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride
CID 173244787
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
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
neodymium(3+);N-(2,4,6-tricyclohexylphenyl)-1-[6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;trichloride
CID 173243063
2-chloro-4-cyclohexyl-6-methylpyridine
CID 83702773
1,3,5-tricyclopentylbenzene
CID 611596
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
chloro-bis(2,4,6-tricyclohexylphenyl)phosphane
CID 102375057
cobalt(3+);N-cyclohexyl-1-[6-(N-cyclohexyl-C-methylcarbonimidoyl)-4-methyl-2-pyridinyl]ethanimine;trichloride
CID 173244063
1-[4-chloro-6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexylphenyl)methanimine;iron(2+);dichloride
CID 70012593

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride?
The IUPAC name of 1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride (CID 173243190) is 1-[4-chloro-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-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride?
The canonical SMILES for 1-[4-chloro-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)c1cc(Cl)cc(/C(C)=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of 1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride?
The InChIKey is MEDRBSSWOHBBIH-KIUZNZAASA-K. The full InChI is InChI=1S/C57H78ClN3.3ClH.V/c1-39(59-56-50(43-25-13-5-14-26-43)33-47(41-21-9-3-10-22-41)34-51(56)44-27-15-6-16-28-44)54-37-49(58)38-55(61-54)40(2)60-57-52(45-29-17-7-18-30-45)35-48(42-23-11-4-12-24-42)36-53(57)46-31-19-8-20-32-46;;;;/h33-38,41-46H,3-32H2,1-2H3;3*1H;/p-3/b59-39+,60-40+;;;;.
What are the key properties of 1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride?
1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride has a molecular weight of 998.03 g/mol, XLogP of 9.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[C-methyl-N-(2,4,6-tricyclohexylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)ethanimine;vanadium;trichloride is sourced from PubChem (CID 173243190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).