[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)

C26H58O2P2Ti — CID 173290163

About [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)

[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) (PubChem CID 173290163) has the molecular formula C26H58O2P2Ti and a molecular weight of 512.56 g/mol. Its IUPAC name is [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+).

Molecular Properties

• Compound Name: [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)
• PubChem CID: 173290163
• Molecular Formula: C26H58O2P2Ti
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.34
• IUPAC Name: [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)
• SMILES: CC(C)P.CC(C)[O-].CC(C)[O-].CCC(C)C1(C(C)CC)CCCC(PC(C)C)C1.[Ti+2]
• InChI: InChI=1S/C17H35P.2C3H7O.C3H9P.Ti/c1-7-14(5)17(15(6)8-2)11-9-10-16(12-17)18-13(3)4;3*1-3(2)4;/h13-16,18H,7-12H2,1-6H3;2*3H,1-2H3;3H,4H2,1-2H3;/q;2*-1;;+2
• InChIKey: NOEYZSLWSABWRN-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 46.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)?

The IUPAC name of [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) (CID 173290163) is [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+).

What is the SMILES notation for [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)?

The canonical SMILES for [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) is CC(C)P.CC(C)[O-].CC(C)[O-].CCC(C)C1(C(C)CC)CCCC(PC(C)C)C1.[Ti+2].

What is the InChIKey of [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)?

The InChIKey is NOEYZSLWSABWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35P.2C3H7O.C3H9P.Ti/c1-7-14(5)17(15(6)8-2)11-9-10-16(12-17)18-13(3)4;3*1-3(2)4;/h13-16,18H,7-12H2,1-6H3;2*3H,1-2H3;3H,4H2,1-2H3;/q;2*-1;;+2.

What are the key properties of [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+)?

[3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) has a molecular weight of 512.56 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3-di(butan-2-yl)cyclohexyl]-propan-2-ylphosphane;bis(propan-2-olate);propan-2-ylphosphane;titanium(2+) is sourced from PubChem (CID 173290163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).