1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride

C33H42Cl3N3V — CID 173242768

About 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride

1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride (PubChem CID 173242768) has the molecular formula C33H42Cl3N3V and a molecular weight of 638.02 g/mol. Its IUPAC name is 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride.

Molecular Properties

• Compound Name: 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride
• PubChem CID: 173242768
• Molecular Formula: C33H42Cl3N3V
• Molecular Weight: 638.02 g/mol
• Exact Mass: 636.19
• IUPAC Name: 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride
• SMILES: Cc1cc(C(C)C)c(/N=C/c2cc(Cl)cc(/C=N/c3c(C(C)C)cc(C)cc3C(C)C)n2)c(C(C)C)c1.[Cl-].[Cl-].[V+2]
• InChI: InChI=1S/C33H42ClN3.2ClH.V/c1-19(2)28-11-23(9)12-29(20(3)4)32(28)35-17-26-15-25(34)16-27(37-26)18-36-33-30(21(5)6)13-24(10)14-31(33)22(7)8;;;/h11-22H,1-10H3;2*1H;/q;;;+2/p-2/b35-17+,36-18+
• InChIKey: CMRLNQLVKCXOAP-VVHNQPCZSA-L
• XLogP: 4.35
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.02
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride?

The IUPAC name of 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride (CID 173242768) is 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride.

What is the SMILES notation for 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride?

The canonical SMILES for 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride is Cc1cc(C(C)C)c(/N=C/c2cc(Cl)cc(/C=N/c3c(C(C)C)cc(C)cc3C(C)C)n2)c(C(C)C)c1.[Cl-].[Cl-].[V+2].

What is the InChIKey of 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride?

The InChIKey is CMRLNQLVKCXOAP-VVHNQPCZSA-L. The full InChI is InChI=1S/C33H42ClN3.2ClH.V/c1-19(2)28-11-23(9)12-29(20(3)4)32(28)35-17-26-15-25(34)16-27(37-26)18-36-33-30(21(5)6)13-24(10)14-31(33)22(7)8;;;/h11-22H,1-10H3;2*1H;/q;;;+2/p-2/b35-17+,36-18+;;;.

What are the key properties of 1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride?

1-[4-chloro-6-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride has a molecular weight of 638.02 g/mol, XLogP of 4.35, 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-[[4-methyl-2,6-di(propan-2-yl)phenyl]iminomethyl]-2-pyridinyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]methanimine;vanadium(2+);dichloride is sourced from PubChem (CID 173242768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).