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

C48H73HfNO4 — CID 24853825

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

2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate (PubChem CID 24853825) has the molecular formula C48H73HfNO4 and a molecular weight of 906.60 g/mol. Its IUPAC name is 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate.

Molecular Properties

• Compound Name: 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
• PubChem CID: 24853825
• Molecular Formula: C48H73HfNO4
• Molecular Weight: 906.60 g/mol
• Exact Mass: 907.50
• IUPAC Name: 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
• SMILES: CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)[O-].[Hf+4]
• InChI: InChI=1S/C45H69NO3.C3H7O.Hf/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;1-3(2)4;/h19-24,47-49H,25-27H2,1-18H3;3H,1-2H3;/q;-1;+4/p-3
• InChIKey: FINIDJFDEMHORH-UHFFFAOYSA-K
• XLogP: 9.65
• TPSA: 95.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.60
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate?

The IUPAC name of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate (CID 24853825) is 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate.

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

The canonical SMILES for 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)[O-].[Hf+4].

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

The InChIKey is FINIDJFDEMHORH-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H69NO3.C3H7O.Hf/c1-40(2,3)31-19-28(37(47)34(22-31)43(10,11)12)25-46(26-29-20-32(41(4,5)6)23-35(38(29)48)44(13,14)15)27-30-21-33(42(7,8)9)24-36(39(30)49)45(16,17)18;1-3(2)4;/h19-24,47-49H,25-27H2,1-18H3;3H,1-2H3;/q;-1;+4/p-3.

What are the key properties of 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate?

2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate has a molecular weight of 906.60 g/mol, XLogP of 9.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate is sourced from PubChem (CID 24853825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).