benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride

C43H44Cl2OZr — CID 87140205

About benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride

benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride (PubChem CID 87140205) has the molecular formula C43H44Cl2OZr and a molecular weight of 738.95 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride
• PubChem CID: 87140205
• Molecular Formula: C43H44Cl2OZr
• Molecular Weight: 738.95 g/mol
• Exact Mass: 736.18
• IUPAC Name: benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cl.Cl.[C-]1=C(c2ccoc2)C=CC1.[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25.C13H10.C9H7O.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-8(3-1)9-5-6-10-7-9;;;/h7,9-10,12-13H,11H2,1-6H3;1-10H;1,3,5-7H,2H2;2*1H;/q-1;;-1;;;+2
• InChIKey: VABRWYCUCKVXBM-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.95
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride?

The IUPAC name of benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride (CID 87140205) is benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride.

What is the SMILES notation for benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride?

The canonical SMILES for benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cl.Cl.[C-]1=C(c2ccoc2)C=CC1.[Zr+2]=C(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride?

The InChIKey is VABRWYCUCKVXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C13H10.C9H7O.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-8(3-1)9-5-6-10-7-9;;;/h7,9-10,12-13H,11H2,1-6H3;1-10H;1,3,5-7H,2H2;2*1H;/q-1;;-1;;;+2.

What are the key properties of benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride?

benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride has a molecular weight of 738.95 g/mol, XLogP of 11.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);3-cyclopenta-1,4-dien-1-ylfuran;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dihydrochloride is sourced from PubChem (CID 87140205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).