bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))

C86H146O8S4Zr2 — CID 139141575

About bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))

bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+)) (PubChem CID 139141575) has the molecular formula C86H146O8S4Zr2 and a molecular weight of 1618.82 g/mol. Its IUPAC name is bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+)).

Molecular Properties

• Compound Name: bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))
• PubChem CID: 139141575
• Molecular Formula: C86H146O8S4Zr2
• Molecular Weight: 1618.82 g/mol
• Exact Mass: 1614.80
• IUPAC Name: bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))
• SMILES: CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc(CSCCSCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CSCCSCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CCCCCC.[Zr+4].[Zr+4]
• InChI: InChI=1S/2C32H50O2S2.C6H14.4C4H9O.2Zr/c2*1-29(2,3)23-15-21(27(33)25(17-23)31(7,8)9)19-35-13-14-36-20-22-16-24(30(4,5)6)18-26(28(22)34)32(10,11)12;1-3-5-6-4-2;4*1-4(2,3)5;;/h2*15-18,33-34H,13-14,19-20H2,1-12H3;3-6H2,1-2H3;4*1-3H3;;/q;;;4*-1;2*+4/p-4
• InChIKey: QXXCTZZAUAJJGN-UHFFFAOYSA-J
• XLogP: 19.54
• TPSA: 184.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.82
LogP ≤ 5	19.54
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 bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))?

The IUPAC name of bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+)) (CID 139141575) is bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+)).

What is the SMILES notation for bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))?

The canonical SMILES for bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+)) is CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)c1cc(CSCCSCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(CSCCSCc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CCCCCC.[Zr+4].[Zr+4].

What is the InChIKey of bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))?

The InChIKey is QXXCTZZAUAJJGN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C32H50O2S2.C6H14.4C4H9O.2Zr/c2*1-29(2,3)23-15-21(27(33)25(17-23)31(7,8)9)19-35-13-14-36-20-22-16-24(30(4,5)6)18-26(28(22)34)32(10,11)12;1-3-5-6-4-2;4*1-4(2,3)5;;/h2*15-18,33-34H,13-14,19-20H2,1-12H3;3-6H2,1-2H3;4*1-3H3;;/q;;;4*-1;2*+4/p-4.

What are the key properties of bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+))?

bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+)) has a molecular weight of 1618.82 g/mol, XLogP of 19.54, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylsulfanyl]ethylsulfanylmethyl]phenolate);hexane;tetrakis(2-methylpropan-2-olate);bis(zirconium(4+)) is sourced from PubChem (CID 139141575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).