di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride

C30H33Cl2PZr — CID 87828526

About di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride

di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride (PubChem CID 87828526) has the molecular formula C30H33Cl2PZr and a molecular weight of 586.70 g/mol. Its IUPAC name is di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride
• PubChem CID: 87828526
• Molecular Formula: C30H33Cl2PZr
• Molecular Weight: 586.70 g/mol
• Exact Mass: 584.07
• IUPAC Name: di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride
• SMILES: CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)[cH-]c1ccccc12
• InChI: InChI=1S/C17H24P.C13H9.2ClH.Zr/c1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h7-14H,5-6H2,1-4H3;1-9H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: SUVPOLFSOHBJPY-UHFFFAOYSA-L
• XLogP: 2.98
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'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;9H-fluoren-9-ide;zirconium(4+);dichloride?

The IUPAC name of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride (CID 87828526) is di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride.

What is the SMILES notation for di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride?

The canonical SMILES for di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride is CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)[cH-]c1ccccc12.

What is the InChIKey of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride?

The InChIKey is SUVPOLFSOHBJPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24P.C13H9.2ClH.Zr/c1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h7-14H,5-6H2,1-4H3;1-9H;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride?

di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane;9H-fluoren-9-ide;zirconium(4+);dichloride has a molecular weight of 586.70 g/mol, XLogP of 2.98, 5 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;9H-fluoren-9-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87828526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).