di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride

C38H56Cl2P2Ti — CID 87828912

About di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride

di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride (PubChem CID 87828912) has the molecular formula C38H56Cl2P2Ti and a molecular weight of 693.59 g/mol. Its IUPAC name is di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride.

Molecular Properties

• Compound Name: di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
• PubChem CID: 87828912
• Molecular Formula: C38H56Cl2P2Ti
• Molecular Weight: 693.59 g/mol
• Exact Mass: 692.27
• IUPAC Name: di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride
• SMILES: CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C21H32P.C17H24P.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;1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;7-14H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: AOSZZPBOYAYTSV-UHFFFAOYSA-L
• XLogP: 6.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.59
LogP ≤ 5	6.09
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 di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?

The IUPAC name of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride (CID 87828912) is di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride.

What is the SMILES notation for di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?

The canonical SMILES for di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride is CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCCCCCP(CCCCCC)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Ti+4].

What is the InChIKey of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?

The InChIKey is AOSZZPBOYAYTSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H32P.C17H24P.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;1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;;;/h9-10,13-14,17-18H,3-8,11-12,15-16H2,1-2H3;7-14H,5-6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride?

di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride has a molecular weight of 693.59 g/mol, XLogP of 6.09, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;dihexyl(1H-inden-1-id-2-yl)phosphane;titanium(4+);dichloride is sourced from PubChem (CID 87828912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).