cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride

C49H60Cl2Zr-2 — CID 157175894

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride (PubChem CID 157175894) has the molecular formula C49H60Cl2Zr-2 and a molecular weight of 811.15 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride
• PubChem CID: 157175894
• Molecular Formula: C49H60Cl2Zr-2
• Molecular Weight: 811.15 g/mol
• Exact Mass: 808.31
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride
• SMILES: CCC(C)C(=[Zr+2])C(C)CC.Cc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1
• InChI: InChI=1S/C35H37.C9H18.C5H5.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;1-5-8(3)7-9(4)6-2;1-2-4-5-3-1;;;/h9-16,18,20-21H,17H2,1-8H3;8-9H,5-6H2,1-4H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: XEHLYILBCGMWOR-UHFFFAOYSA-L
• XLogP: 7.82
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.15
LogP ≤ 5	7.82
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;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride (CID 157175894) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride is CCC(C)C(=[Zr+2])C(C)CC.Cc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3C)cc1C2.[Cl-].[Cl-].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride?

The InChIKey is XEHLYILBCGMWOR-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H37.C9H18.C5H5.2ClH.Zr/c1-22-13-9-11-15-26(22)30-18-24-17-25-19-31(27-16-12-10-14-23(27)2)33(35(6,7)8)21-29(25)28(24)20-32(30)34(3,4)5;1-5-8(3)7-9(4)6-2;1-2-4-5-3-1;;;/h9-16,18,20-21H,17H2,1-8H3;8-9H,5-6H2,1-4H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride has a molecular weight of 811.15 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;3,5-dimethylheptan-4-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 157175894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).