tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum

C90H120MoO24-6 — CID 173439352

IUPACtris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum
SMILESCC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].[Mo]
InChIInChI=1S/3C30H42O8.Mo/c3*1-27(2,3)17-13-15(25(33)34)23(19(21(17)31)29(7,8)9)37-38-24-16(26(35)36)14-18(28(4,5)6)22(32)20(24)30(10,11)12;/h3*13-14,31-32H,1-12H3,(H,33,34)(H,35,36);/p-6
InChIKeySVAUQJZJDMKHPX-UHFFFAOYSA-H
MW1681.87 g/mol
LogP17.38
Rot. Bonds15

About tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum

tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum (PubChem CID 173439352) has the molecular formula C90H120MoO24-6 and a molecular weight of 1681.87 g/mol. Its IUPAC name is tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum.

Molecular Properties

Compound Nametris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum
PubChem CID173439352
Molecular FormulaC90H120MoO24-6
Molecular Weight1681.87 g/mol
Exact Mass1682.73
IUPAC Nametris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum
SMILESCC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].[Mo]
InChIInChI=1S/3C30H42O8.Mo/c3*1-27(2,3)17-13-15(25(33)34)23(19(21(17)31)29(7,8)9)37-38-24-16(26(35)36)14-18(28(4,5)6)22(32)20(24)30(10,11)12;/h3*13-14,31-32H,1-12H3,(H,33,34)(H,35,36);/p-6
InChIKeySVAUQJZJDMKHPX-UHFFFAOYSA-H
XLogP17.38
TPSA417.54 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001681.87
LogP ≤ 517.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum?
The IUPAC name of tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum (CID 173439352) is tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum.
What is the SMILES notation for tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum?
The canonical SMILES for tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum is CC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].CC(C)(C)c1cc(C(=O)O)c(OOc2c(C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].[Mo].
What is the InChIKey of tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum?
The InChIKey is SVAUQJZJDMKHPX-UHFFFAOYSA-H. The full InChI is InChI=1S/3C30H42O8.Mo/c3*1-27(2,3)17-13-15(25(33)34)23(19(21(17)31)29(7,8)9)37-38-24-16(26(35)36)14-18(28(4,5)6)22(32)20(24)30(10,11)12;/h3*13-14,31-32H,1-12H3,(H,33,34)(H,35,36);/p-6.
What are the key properties of tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum?
tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum has a molecular weight of 1681.87 g/mol, XLogP of 17.38, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum is sourced from PubChem (CID 173439352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).