1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride

C47H62Cl4N3V-3 — CID 173243535

IUPAC1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride
SMILESC/C(=N\c1c(C2CCCCC2)cc(C)cc1C1CCCCC1)c1cc(Cl)cc(/C(C)=N/c2c(C3CCCCC3)cc(C)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C47H62ClN3.3ClH.V/c1-31-25-40(35-17-9-5-10-18-35)46(41(26-31)36-19-11-6-12-20-36)49-33(3)44-29-39(48)30-45(51-44)34(4)50-47-42(37-21-13-7-14-22-37)27-32(2)28-43(47)38-23-15-8-16-24-38;;;;/h25-30,35-38H,5-24H2,1-4H3;3*1H;/p-3/b49-33+,50-34+;;;;
InChIKeyPKESDZUQQWAEBR-DLYFYSPISA-K
MW861.79 g/mol
LogP5.83
Rot. Bonds8

About 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride

1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride (PubChem CID 173243535) has the molecular formula C47H62Cl4N3V-3 and a molecular weight of 861.79 g/mol. Its IUPAC name is 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride
PubChem CID173243535
Molecular FormulaC47H62Cl4N3V-3
Molecular Weight861.79 g/mol
Exact Mass859.32
IUPAC Name1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride
SMILESC/C(=N\c1c(C2CCCCC2)cc(C)cc1C1CCCCC1)c1cc(Cl)cc(/C(C)=N/c2c(C3CCCCC3)cc(C)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C47H62ClN3.3ClH.V/c1-31-25-40(35-17-9-5-10-18-35)46(41(26-31)36-19-11-6-12-20-36)49-33(3)44-29-39(48)30-45(51-44)34(4)50-47-42(37-21-13-7-14-22-37)27-32(2)28-43(47)38-23-15-8-16-24-38;;;;/h25-30,35-38H,5-24H2,1-4H3;3*1H;/p-3/b49-33+,50-34+;;;;
InChIKeyPKESDZUQQWAEBR-DLYFYSPISA-K
XLogP5.83
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.79
LogP ≤ 55.83
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-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride with MolForge

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CID 129721629
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CID 167603681

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride?
The IUPAC name of 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) is 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride.
What is the SMILES notation for 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride?
The canonical SMILES for 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride is C/C(=N\c1c(C2CCCCC2)cc(C)cc1C1CCCCC1)c1cc(Cl)cc(/C(C)=N/c2c(C3CCCCC3)cc(C)cc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride?
The InChIKey is PKESDZUQQWAEBR-DLYFYSPISA-K. The full InChI is InChI=1S/C47H62ClN3.3ClH.V/c1-31-25-40(35-17-9-5-10-18-35)46(41(26-31)36-19-11-6-12-20-36)49-33(3)44-29-39(48)30-45(51-44)34(4)50-47-42(37-21-13-7-14-22-37)27-32(2)28-43(47)38-23-15-8-16-24-38;;;;/h25-30,35-38H,5-24H2,1-4H3;3*1H;/p-3/b49-33+,50-34+;;;;.
What are the key properties of 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride?
1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride has a molecular weight of 861.79 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[N-(2,6-dicyclohexyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)ethanimine;vanadium;trichloride is sourced from PubChem (CID 173243535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).