bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride

C59H62Cl4Zr-2 — CID 157296450

About bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride

bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 157296450) has the molecular formula C59H62Cl4Zr-2 and a molecular weight of 1004.18 g/mol. Its IUPAC name is bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 157296450
• Molecular Formula: C59H62Cl4Zr-2
• Molecular Weight: 1004.18 g/mol
• Exact Mass: 1000.27
• IUPAC Name: bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CC(C)(C)c1cc2c([c-]c1-c1ccccc1C(C)(C)C)Cc1cc(-c3ccccc3C(C)(C)C)c(C(C)(C)C)cc1-2.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1cc[cH-]c1
• InChI: InChI=1S/C41H49.C13H8Cl2.C5H5.2ClH.Zr/c1-38(2,3)34-19-15-13-17-28(34)32-22-26-21-27-23-33(29-18-14-16-20-35(29)39(4,5)6)37(41(10,11)12)25-31(27)30(26)24-36(32)40(7,8)9;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-2-4-5-3-1;;;/h13-20,22,24-25H,21H2,1-12H3;1-8H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: DEQJXMLBWYUQJN-UHFFFAOYSA-L
• XLogP: 11.10
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.18
LogP ≤ 5	11.10
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(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride (CID 157296450) is bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride.

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

The canonical SMILES for bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1cc2c([c-]c1-c1ccccc1C(C)(C)C)Cc1cc(-c3ccccc3C(C)(C)C)c(C(C)(C)C)cc1-2.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1cc[cH-]c1.

What is the InChIKey of bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is DEQJXMLBWYUQJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H49.C13H8Cl2.C5H5.2ClH.Zr/c1-38(2,3)34-19-15-13-17-28(34)32-22-26-21-27-23-33(29-18-14-16-20-35(29)39(4,5)6)37(41(10,11)12)25-31(27)30(26)24-36(32)40(7,8)9;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-2-4-5-3-1;;;/h13-20,22,24-25H,21H2,1-12H3;1-8H;1-5H;2*1H;/q-1;;-1;;;+2/p-2.

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

bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 1004.18 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-tert-butylphenyl)-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 157296450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).