tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)

C94H166N2O8Ru2 — CID 139129402

About tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)

tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium) (PubChem CID 139129402) has the molecular formula C94H166N2O8Ru2 and a molecular weight of 1654.51 g/mol. Its IUPAC name is tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium).

Molecular Properties

• Compound Name: tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)
• PubChem CID: 139129402
• Molecular Formula: C94H166N2O8Ru2
• Molecular Weight: 1654.51 g/mol
• Exact Mass: 1655.07
• IUPAC Name: tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)
• SMILES: CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Ru+3].[Ru+3]
• InChI: InChI=1S/2C16H36N.4C14H22O2.C6H14.2Ru/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;1-3-5-6-4-2;;/h2*5-16H2,1-4H3;4*7-8,15-16H,1-6H3;3-6H2,1-2H3;;/q2*+1;;;;;;2*+3/p-8
• InChIKey: ATOHNMSQFZWYQB-UHFFFAOYSA-F
• XLogP: 22.30
• TPSA: 184.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1654.51
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)?

The IUPAC name of tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium) (CID 139129402) is tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium).

What is the SMILES notation for tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)?

The canonical SMILES for tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium) is CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].CCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[Ru+3].[Ru+3].

What is the InChIKey of tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)?

The InChIKey is ATOHNMSQFZWYQB-UHFFFAOYSA-F. The full InChI is InChI=1S/2C16H36N.4C14H22O2.C6H14.2Ru/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;1-3-5-6-4-2;;/h2*5-16H2,1-4H3;4*7-8,15-16H,1-6H3;3-6H2,1-2H3;;/q2*+1;;;;;;2*+3/p-8.

What are the key properties of tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium)?

tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium) has a molecular weight of 1654.51 g/mol, XLogP of 22.30, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(3,6-ditert-butylbenzene-1,2-diolate);hexane;bis(ruthenium(3+));bis(tetrabutylazanium) is sourced from PubChem (CID 139129402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).