bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride

C94H88Cl2Zr2-2 — CID 23124134

About bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride

bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride (PubChem CID 23124134) has the molecular formula C94H88Cl2Zr2-2 and a molecular weight of 1471.09 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride.

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride
• PubChem CID: 23124134
• Molecular Formula: C94H88Cl2Zr2-2
• Molecular Weight: 1471.09 g/mol
• Exact Mass: 1466.44
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Zr+2]=C(c1ccc2ccccc2c1)c1ccc2ccccc2c1
• InChI: InChI=1S/2C21H14.2C21H25.2C5H5.2ClH.2Zr/c2*1-3-7-20-14-16(9-11-18(20)5-1)13-17-10-12-19-6-2-4-8-21(19)15-17;2*1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-2-4-5-3-1;;;;/h2*1-12,14-15H;2*7,9-10,12-13H,11H2,1-6H3;2*1-3H,4H2;2*1H;;/q;;4*-1;;;2*+2/p-2
• InChIKey: TVHCCIBIDSILKC-UHFFFAOYSA-L
• XLogP: 18.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1471.09
LogP ≤ 5	18.14
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 bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride (CID 23124134) is bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride.

What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride?

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Zr+2]=C(c1ccc2ccccc2c1)c1ccc2ccccc2c1.

What is the InChIKey of bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride?

The InChIKey is TVHCCIBIDSILKC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H14.2C21H25.2C5H5.2ClH.2Zr/c2*1-3-7-20-14-16(9-11-18(20)5-1)13-17-10-12-19-6-2-4-8-21(19)15-17;2*1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*1-2-4-5-3-1;;;;/h2*1-12,14-15H;2*7,9-10,12-13H,11H2,1-6H3;2*1-3H,4H2;2*1H;;/q;;4*-1;;;2*+2/p-2.

What are the key properties of bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride?

bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride has a molecular weight of 1471.09 g/mol, XLogP of 18.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride is sourced from PubChem (CID 23124134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).