3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride

C41H40Cl2Zr-2 — CID 158000336

About 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride

3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride (PubChem CID 158000336) has the molecular formula C41H40Cl2Zr-2 and a molecular weight of 694.90 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride.

Molecular Properties

• Compound Name: 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride
• PubChem CID: 158000336
• Molecular Formula: C41H40Cl2Zr-2
• Molecular Weight: 694.90 g/mol
• Exact Mass: 692.16
• IUPAC Name: 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride
• SMILES: C=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.CC(C)(C)c1cc[cH-]c1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C17H13.C15H14.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-9(2,3)8-6-4-5-7-8;;;/h3-7,9-10H,1-2,11H2;3-10H,1-2H3;4-7H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: KUITZXDWVMLANB-UHFFFAOYSA-L
• XLogP: 4.47
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	4.47
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 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride?

The IUPAC name of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride (CID 158000336) is 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride.

What is the SMILES notation for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride?

The canonical SMILES for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride is C=Cc1c[c-]c2c(c1)-c1cc(C=C)ccc1C2.CC(C)(C)c1cc[cH-]c1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride?

The InChIKey is KUITZXDWVMLANB-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C15H14.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-9(2,3)8-6-4-5-7-8;;;/h3-7,9-10H,1-2,11H2;3-10H,1-2H3;4-7H,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride?

3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride has a molecular weight of 694.90 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis(ethenyl)-1,9-dihydrofluoren-1-ide;bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 158000336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).