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

C42H64HfN2O4 — CID 139039286

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

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) (PubChem CID 139039286) has the molecular formula C42H64HfN2O4 and a molecular weight of 839.47 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate).

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
• PubChem CID: 139039286
• Molecular Formula: C42H64HfN2O4
• Molecular Weight: 839.47 g/mol
• Exact Mass: 840.43
• IUPAC Name: 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
• 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.CC(C)[O-].CC(C)[O-].[Hf+4]
• InChI: InChI=1S/C36H52N2O2.2C3H7O.Hf/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)4;/h13-20,39-40H,21-23H2,1-12H3;2*3H,1-2H3;/q;2*-1;+4/p-2
• InChIKey: BBIGIXUZXCJTIH-UHFFFAOYSA-L
• XLogP: 7.13
• TPSA: 108.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.47
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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;hafnium(4+);bis(propan-2-olate)?

The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) (CID 139039286) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate).

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

The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) 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.CC(C)[O-].CC(C)[O-].[Hf+4].

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

The InChIKey is BBIGIXUZXCJTIH-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H52N2O2.2C3H7O.Hf/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)4;/h13-20,39-40H,21-23H2,1-12H3;2*3H,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;hafnium(4+);bis(propan-2-olate)?

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate) has a molecular weight of 839.47 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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;hafnium(4+);bis(propan-2-olate) is sourced from PubChem (CID 139039286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).