cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

C32H36Cl2Zr — CID 162028955

About cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (PubChem CID 162028955) has the molecular formula C32H36Cl2Zr and a molecular weight of 582.77 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
• PubChem CID: 162028955
• Molecular Formula: C32H36Cl2Zr
• Molecular Weight: 582.77 g/mol
• Exact Mass: 580.12
• IUPAC Name: cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
• SMILES: CC(C)(C)c1[c-]c2c(c(CC3C=CC=C3)c1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
• InChI: InChI=1S/C27H31.C5H5.2ClH.Zr/c1-26(2,3)22-11-12-24-19(15-22)14-21-17-23(27(4,5)6)16-20(25(21)24)13-18-9-7-8-10-18;1-2-4-5-3-1;;;/h7-12,15-16,18H,13-14H2,1-6H3;1-5H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: BOKQNPWXEGVMNY-UHFFFAOYSA-L
• XLogP: 2.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (CID 162028955) is cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is CC(C)(C)c1[c-]c2c(c(CC3C=CC=C3)c1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?

The InChIKey is BOKQNPWXEGVMNY-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H31.C5H5.2ClH.Zr/c1-26(2,3)22-11-12-24-19(15-22)14-21-17-23(27(4,5)6)16-20(25(21)24)13-18-9-7-8-10-18;1-2-4-5-3-1;;;/h7-12,15-16,18H,13-14H2,1-6H3;1-5H;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?

cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride has a molecular weight of 582.77 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;2,7-ditert-butyl-4-(cyclopenta-2,4-dien-1-ylmethyl)-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 162028955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).