bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

C49H46Cl4Zr-2 — CID 87102011

About bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87102011) has the molecular formula C49H46Cl4Zr-2 and a molecular weight of 867.94 g/mol. Its IUPAC name is bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87102011
• Molecular Formula: C49H46Cl4Zr-2
• Molecular Weight: 867.94 g/mol
• Exact Mass: 864.14
• IUPAC Name: bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Clc1cc(C(=[Zr+2])c2cc(Cl)cc3ccccc23)c2ccccc2c1.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C23H29.C21H12Cl2.C5H5.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;22-18-10-14-5-1-3-7-20(14)16(12-18)9-17-13-19(23)11-15-6-2-4-8-21(15)17;1-2-4-5-3-1;;;/h9,12-13H,11H2,1-8H3;1-8,10-13H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: MYMSCHNKTGASCH-UHFFFAOYSA-L
• XLogP: 8.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.94
LogP ≤ 5	8.00
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-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87102011) is bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

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

The canonical SMILES for bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Clc1cc(C(=[Zr+2])c2cc(Cl)cc3ccccc23)c2ccccc2c1.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is MYMSCHNKTGASCH-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C21H12Cl2.C5H5.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;22-18-10-14-5-1-3-7-20(14)16(12-18)9-17-13-19(23)11-15-6-2-4-8-21(15)17;1-2-4-5-3-1;;;/h9,12-13H,11H2,1-8H3;1-8,10-13H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

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

bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 867.94 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87102011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).