bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane)

C84H90AlCl6O2P3Ru+2 — CID 173064606

About bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane)

bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane) (PubChem CID 173064606) has the molecular formula C84H90AlCl6O2P3Ru+2 and a molecular weight of 1565.33 g/mol. Its IUPAC name is bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane).

Molecular Properties

• Compound Name: bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane)
• PubChem CID: 173064606
• Molecular Formula: C84H90AlCl6O2P3Ru+2
• Molecular Weight: 1565.33 g/mol
• Exact Mass: 1562.31
• IUPAC Name: bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane)
• SMILES: CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].C[Al+2].ClC(Cl)(Cl)Cl.Cl[Ru+2]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C18H15P.2C14H22O.CCl4.CH3.Al.2ClH.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2-1(3,4)5;;;;;/h3*1-15H;2*7-9,15H,1-6H3;;1H3;;2*1H;/q;;;;;;;+2;;;+4/p-4
• InChIKey: PEHRUXPYWWFQTN-UHFFFAOYSA-J
• XLogP: 21.18
• TPSA: 46.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1565.33
LogP ≤ 5	21.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane)?

The IUPAC name of bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane) (CID 173064606) is bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane).

What is the SMILES notation for bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane)?

The canonical SMILES for bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane) is CC(C)(C)c1cccc(C(C)(C)C)c1[O-].CC(C)(C)c1cccc(C(C)(C)C)c1[O-].C[Al+2].ClC(Cl)(Cl)Cl.Cl[Ru+2]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane)?

The InChIKey is PEHRUXPYWWFQTN-UHFFFAOYSA-J. The full InChI is InChI=1S/3C18H15P.2C14H22O.CCl4.CH3.Al.2ClH.Ru/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2-1(3,4)5;;;;;/h3*1-15H;2*7-9,15H,1-6H3;;1H3;;2*1H;/q;;;;;;;+2;;;+4/p-4.

What are the key properties of bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane)?

bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane) has a molecular weight of 1565.33 g/mol, XLogP of 21.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,6-ditert-butylphenolate);dichlororuthenium(2+);methylaluminum(2+);tetrachloromethane;tris(triphenylphosphane) is sourced from PubChem (CID 173064606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).