dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride

C31H47Cl2PTi — CID 87828098

About dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride

dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride (PubChem CID 87828098) has the molecular formula C31H47Cl2PTi and a molecular weight of 569.46 g/mol. Its IUPAC name is dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride.

Molecular Properties

• Compound Name: dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride
• PubChem CID: 87828098
• Molecular Formula: C31H47Cl2PTi
• Molecular Weight: 569.46 g/mol
• Exact Mass: 568.23
• IUPAC Name: dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride
• SMILES: CCCC(C)C1=[C-]CC=C1.CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C21H32P.C10H15.2ClH.Ti/c1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;1-3-6-9(2)10-7-4-5-8-10;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: BHTNJMSWAZXGKZ-UHFFFAOYSA-L
• XLogP: 3.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride?

The IUPAC name of dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride (CID 87828098) is dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride.

What is the SMILES notation for dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride?

The canonical SMILES for dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride is CCCC(C)C1=[C-]CC=C1.CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4].

What is the InChIKey of dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride?

The InChIKey is BHTNJMSWAZXGKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H32P.C10H15.2ClH.Ti/c1-3-5-7-11-15-22(16-12-8-6-4-2)21-17-19-13-9-10-14-20(19)18-21;1-3-6-9(2)10-7-4-5-8-10;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride?

dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride has a molecular weight of 569.46 g/mol, XLogP of 3.94, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dihexyl(1H-inden-1-id-2-yl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;titanium(4+);dichloride is sourced from PubChem (CID 87828098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).