1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride

C31H31F2PZr — CID 87829441

About 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride

1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride (PubChem CID 87829441) has the molecular formula C31H31F2PZr and a molecular weight of 563.78 g/mol. Its IUPAC name is 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride.

Molecular Properties

• Compound Name: 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride
• PubChem CID: 87829441
• Molecular Formula: C31H31F2PZr
• Molecular Weight: 563.78 g/mol
• Exact Mass: 562.12
• IUPAC Name: 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride
• SMILES: CCCC(C)C1=[C-]CC=C1.[F-].[F-].[Zr+4].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1
• InChI: InChI=1S/C21H16P.C10H15.2FH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-3-6-9(2)10-7-4-5-8-10;;;/h1-16H;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: BOBSCAFYNZAHQC-UHFFFAOYSA-L
• XLogP: 1.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	1.43
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 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride?

The IUPAC name of 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride (CID 87829441) is 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride.

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

The canonical SMILES for 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride is CCCC(C)C1=[C-]CC=C1.[F-].[F-].[Zr+4].c1ccc(P(c2ccccc2)c2cc3ccccc3[cH-]2)cc1.

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

The InChIKey is BOBSCAFYNZAHQC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H16P.C10H15.2FH.Zr/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-21;1-3-6-9(2)10-7-4-5-8-10;;;/h1-16H;4,7,9H,3,5-6H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.

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

1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride has a molecular weight of 563.78 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-inden-1-id-2-yl(diphenyl)phosphane;2-pentan-2-ylcyclopenta-1,3-diene;zirconium(4+);difluoride is sourced from PubChem (CID 87829441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).