benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride

C63H72Cl2Zr-2 — CID 162108390

About benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride

benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 162108390) has the molecular formula C63H72Cl2Zr-2 and a molecular weight of 991.40 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 162108390
• Molecular Formula: C63H72Cl2Zr-2
• Molecular Weight: 991.40 g/mol
• Exact Mass: 988.41
• IUPAC Name: benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)c(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H45.C13H10.C11H17.2ClH.Zr/c1-22-13-24(3)36(25(4)14-22)32-18-28-17-29-19-33(37-26(5)15-23(2)16-27(37)6)35(39(10,11)12)21-31(29)30(28)20-34(32)38(7,8)9;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-5-9-6-7-10(8-9)11(2,3)4;;;/h13-16,18,20-21H,17H2,1-12H3;1-10H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: YKHVBEJWHQBTBY-UHFFFAOYSA-L
• XLogP: 10.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.40
LogP ≤ 5	10.91
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 benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride (CID 162108390) is benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride is CCc1cc(C(C)(C)C)c[cH-]1.Cc1cc(C)c(-c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)c(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is YKHVBEJWHQBTBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H45.C13H10.C11H17.2ClH.Zr/c1-22-13-24(3)36(25(4)14-22)32-18-28-17-29-19-33(37-26(5)15-23(2)16-27(37)6)35(39(10,11)12)21-31(29)30(28)20-34(32)38(7,8)9;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-5-9-6-7-10(8-9)11(2,3)4;;;/h13-16,18,20-21H,17H2,1-12H3;1-10H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?

benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 991.40 g/mol, XLogP of 10.91, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 162108390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).