2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))

C96H152N2O10Zr2 — CID 139137987

About 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))

2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+)) (PubChem CID 139137987) has the molecular formula C96H152N2O10Zr2 and a molecular weight of 1676.72 g/mol. Its IUPAC name is 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+)).

Molecular Properties

• Compound Name: 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))
• PubChem CID: 139137987
• Molecular Formula: C96H152N2O10Zr2
• Molecular Weight: 1676.72 g/mol
• Exact Mass: 1672.95
• IUPAC Name: 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))
• SMILES: CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc(CN(CCOCCOCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])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.Cc1ccccc1.Cc1ccccc1.[Zr+4].[Zr+4]
• InChI: InChI=1S/C66H104N2O6.2C7H8.4C4H9O.2Zr/c1-59(2,3)47-31-43(55(69)51(35-47)63(13,14)15)39-67(40-44-32-48(60(4,5)6)36-52(56(44)70)64(16,17)18)25-27-73-29-30-74-28-26-68(41-45-33-49(61(7,8)9)37-53(57(45)71)65(19,20)21)42-46-34-50(62(10,11)12)38-54(58(46)72)66(22,23)24;2*1-7-5-3-2-4-6-7;4*1-4(2,3)5;;/h31-38,69-72H,25-30,39-42H2,1-24H3;2*2-6H,1H3;4*1-3H3;;/q;;;4*-1;2*+4/p-4
• InChIKey: OWYVVVYZBUCFIH-UHFFFAOYSA-J
• XLogP: 17.66
• TPSA: 209.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1676.72
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))?

The IUPAC name of 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+)) (CID 139137987) is 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+)).

What is the SMILES notation for 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))?

The canonical SMILES for 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+)) is CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc(CN(CCOCCOCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])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.Cc1ccccc1.Cc1ccccc1.[Zr+4].[Zr+4].

What is the InChIKey of 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))?

The InChIKey is OWYVVVYZBUCFIH-UHFFFAOYSA-J. The full InChI is InChI=1S/C66H104N2O6.2C7H8.4C4H9O.2Zr/c1-59(2,3)47-31-43(55(69)51(35-47)63(13,14)15)39-67(40-44-32-48(60(4,5)6)36-52(56(44)70)64(16,17)18)25-27-73-29-30-74-28-26-68(41-45-33-49(61(7,8)9)37-53(57(45)71)65(19,20)21)42-46-34-50(62(10,11)12)38-54(58(46)72)66(22,23)24;2*1-7-5-3-2-4-6-7;4*1-4(2,3)5;;/h31-38,69-72H,25-30,39-42H2,1-24H3;2*2-6H,1H3;4*1-3H3;;/q;;;4*-1;2*+4/p-4.

What are the key properties of 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+))?

2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+)) has a molecular weight of 1676.72 g/mol, XLogP of 17.66, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2-methylpropan-2-olate);toluene;bis(zirconium(4+)) is sourced from PubChem (CID 139137987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).