bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+))

C100H136N2O8Zr2 — CID 139150162

About bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+))

bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+)) (PubChem CID 139150162) has the molecular formula C100H136N2O8Zr2 and a molecular weight of 1676.64 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+)).

Molecular Properties

• Compound Name: bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+))
• PubChem CID: 139150162
• Molecular Formula: C100H136N2O8Zr2
• Molecular Weight: 1676.64 g/mol
• Exact Mass: 1672.84
• IUPAC Name: bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+))
• SMILES: CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)[O-].CC(C)[O-].Cc1ccc(C)cc1.Cc1ccccc1.Cc1ccccc1.[Zr+4].[Zr+4]
• InChI: InChI=1S/2C36H51NO3.C8H10.2C7H8.2C3H7O.2Zr/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37(29-15-13-14-16-30(29)38)22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;2*1-3(2)4;;/h2*13-20,38-40H,21-22H2,1-12H3;3-6H,1-2H3;2*2-6H,1H3;2*3H,1-2H3;;/q;;;;;2*-1;2*+4/p-6
• InChIKey: PZRBRDOBKYKDRT-UHFFFAOYSA-H
• XLogP: 20.41
• TPSA: 190.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1676.64
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+))?

The IUPAC name of bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+)) (CID 139150162) is bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+)).

What is the SMILES notation for bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+))?

The canonical SMILES for bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+)) is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c2ccccc2[O-])c([O-])c(C(C)(C)C)c1.CC(C)[O-].CC(C)[O-].Cc1ccc(C)cc1.Cc1ccccc1.Cc1ccccc1.[Zr+4].[Zr+4].

What is the InChIKey of bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+))?

The InChIKey is PZRBRDOBKYKDRT-UHFFFAOYSA-H. The full InChI is InChI=1S/2C36H51NO3.C8H10.2C7H8.2C3H7O.2Zr/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37(29-15-13-14-16-30(29)38)22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;2*1-3(2)4;;/h2*13-20,38-40H,21-22H2,1-12H3;3-6H,1-2H3;2*2-6H,1H3;2*3H,1-2H3;;/q;;;;;2*-1;2*+4/p-6.

What are the key properties of bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+))?

bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+)) has a molecular weight of 1676.64 g/mol, XLogP of 20.41, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,4-ditert-butyl-6-[[N-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-2-oxidoanilino]methyl]phenolate);bis(propan-2-olate);toluene;1,4-xylene;bis(zirconium(4+)) is sourced from PubChem (CID 139150162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).