tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)

C138H204Hf3N6O12 — CID 139166398

IUPACtris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)
SMILESCC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.[Hf+4].[Hf+4].[Hf+4]
InChIInChI=1S/3C38H52N2O2.6C4H9O.3Hf/c3*1-35(2,3)29-17-27(33(41)31(19-29)37(7,8)9)23-39-21-25-14-13-15-26(16-25)22-40-24-28-18-30(36(4,5)6)20-32(34(28)42)38(10,11)12;6*1-4(2,3)5;;;/h3*13-20,23-24,41-42H,21-22H2,1-12H3;6*1-3H3;;;/q;;;6*-1;3*+4/p-6/b3*39-23+,40-24+;;;;;;;;;
InChIKeyDJWRDJVGQBXXCS-MDJVYPJZSA-H
MW2674.65 g/mol
LogP25.65
Rot. Bonds18

About tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)

tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate) (PubChem CID 139166398) has the molecular formula C138H204Hf3N6O12 and a molecular weight of 2674.65 g/mol. Its IUPAC name is tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate).

Molecular Properties

Compound Nametris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)
PubChem CID139166398
Molecular FormulaC138H204Hf3N6O12
Molecular Weight2674.65 g/mol
Exact Mass2677.39
IUPAC Nametris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)
SMILESCC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.[Hf+4].[Hf+4].[Hf+4]
InChIInChI=1S/3C38H52N2O2.6C4H9O.3Hf/c3*1-35(2,3)29-17-27(33(41)31(19-29)37(7,8)9)23-39-21-25-14-13-15-26(16-25)22-40-24-28-18-30(36(4,5)6)20-32(34(28)42)38(10,11)12;6*1-4(2,3)5;;;/h3*13-20,23-24,41-42H,21-22H2,1-12H3;6*1-3H3;;;/q;;;6*-1;3*+4/p-6/b3*39-23+,40-24+;;;;;;;;;
InChIKeyDJWRDJVGQBXXCS-MDJVYPJZSA-H
XLogP25.65
TPSA350.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002674.65
LogP ≤ 525.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)?
The IUPAC name of tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate) (CID 139166398) is tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate).
What is the SMILES notation for tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)?
The canonical SMILES for tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate) is CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N/Cc2cccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c2)c([O-])c(C(C)(C)C)c1.[Hf+4].[Hf+4].[Hf+4].
What is the InChIKey of tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)?
The InChIKey is DJWRDJVGQBXXCS-MDJVYPJZSA-H. The full InChI is InChI=1S/3C38H52N2O2.6C4H9O.3Hf/c3*1-35(2,3)29-17-27(33(41)31(19-29)37(7,8)9)23-39-21-25-14-13-15-26(16-25)22-40-24-28-18-30(36(4,5)6)20-32(34(28)42)38(10,11)12;6*1-4(2,3)5;;;/h3*13-20,23-24,41-42H,21-22H2,1-12H3;6*1-3H3;;;/q;;;6*-1;3*+4/p-6/b3*39-23+,40-24+;;;;;;;;;.
What are the key properties of tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)?
tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate) has a molecular weight of 2674.65 g/mol, XLogP of 25.65, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate) is sourced from PubChem (CID 139166398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).