bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride

C41H42Cl4Zr-2 — CID 87215890

About bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride

bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87215890) has the molecular formula C41H42Cl4Zr-2 and a molecular weight of 767.82 g/mol. Its IUPAC name is bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87215890
• Molecular Formula: C41H42Cl4Zr-2
• Molecular Weight: 767.82 g/mol
• Exact Mass: 764.11
• IUPAC Name: bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-]
• InChI: InChI=1S/C17H17.C13H8Cl2.C11H17.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-5-9-6-7-10(8-9)11(2,3)4;;;/h5,7-8H,9H2,1-4H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: DTJIGCMQLGIMMP-UHFFFAOYSA-L
• XLogP: 5.77
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.82
LogP ≤ 5	5.77
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(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87215890) is bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride is CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-].

What is the InChIKey of bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is DTJIGCMQLGIMMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H17.C13H8Cl2.C11H17.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-5-9-6-7-10(8-9)11(2,3)4;;;/h5,7-8H,9H2,1-4H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride?

bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 767.82 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87215890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).