trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane

C59H93Na3O7 — CID 139166339

About trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane

trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane (PubChem CID 139166339) has the molecular formula C59H93Na3O7 and a molecular weight of 983.36 g/mol. Its IUPAC name is trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane.

Molecular Properties

• Compound Name: trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane
• PubChem CID: 139166339
• Molecular Formula: C59H93Na3O7
• Molecular Weight: 983.36 g/mol
• Exact Mass: 982.66
• IUPAC Name: trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane
• SMILES: C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C43H64O3.4C4H8O.3Na/c1-38(2,3)25-19-28(35(44)31(22-25)41(10,11)12)34(29-20-26(39(4,5)6)23-32(36(29)45)42(13,14)15)30-21-27(40(7,8)9)24-33(37(30)46)43(16,17)18;4*1-2-4-5-3-1;;;/h19-24,34,44-46H,1-18H3;4*1-4H2;;;/q;;;;;3*+1/p-3
• InChIKey: XPXZWOZQNPKSHS-UHFFFAOYSA-K
• XLogP: 4.07
• TPSA: 106.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	983.36
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane?

The IUPAC name of trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane (CID 139166339) is trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane.

What is the SMILES notation for trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane?

The canonical SMILES for trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1cc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane?

The InChIKey is XPXZWOZQNPKSHS-UHFFFAOYSA-K. The full InChI is InChI=1S/C43H64O3.4C4H8O.3Na/c1-38(2,3)25-19-28(35(44)31(22-25)41(10,11)12)34(29-20-26(39(4,5)6)23-32(36(29)45)42(13,14)15)30-21-27(40(7,8)9)24-33(37(30)46)43(16,17)18;4*1-2-4-5-3-1;;;/h19-24,34,44-46H,1-18H3;4*1-4H2;;;/q;;;;;3*+1/p-3.

What are the key properties of trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane?

trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane has a molecular weight of 983.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane is sourced from PubChem (CID 139166339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).