2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+)

C40H62N4O2Ti — CID 139096121

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+)

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+) (PubChem CID 139096121) has the molecular formula C40H62N4O2Ti and a molecular weight of 678.83 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+).

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+)
• PubChem CID: 139096121
• Molecular Formula: C40H62N4O2Ti
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.44
• IUPAC Name: 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+)
• SMILES: CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.C[N-]C.C[N-]C.[Ti+4]
• InChI: InChI=1S/C36H52N2O2.2C2H6N.Ti/c1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12;2*1-3-2;/h13-20,39-40H,21-23H2,1-12H3;2*1-2H3;/q;2*-1;+4/p-2
• InChIKey: KDPVKCBJNHZBTJ-UHFFFAOYSA-L
• XLogP: 8.86
• TPSA: 90.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+)?

The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+) (CID 139096121) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+).

What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+)?

The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+) is CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.C[N-]C.C[N-]C.[Ti+4].

What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+)?

The InChIKey is KDPVKCBJNHZBTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H52N2O2.2C2H6N.Ti/c1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12;2*1-3-2;/h13-20,39-40H,21-23H2,1-12H3;2*1-2H3;/q;2*-1;+4/p-2.

What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+)?

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+) has a molecular weight of 678.83 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(dimethylazanide);titanium(4+) is sourced from PubChem (CID 139096121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).