3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride

C40H52Cl2Zr-2 — CID 159231275

About 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 159231275) has the molecular formula C40H52Cl2Zr-2 and a molecular weight of 694.99 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 159231275
• Molecular Formula: C40H52Cl2Zr-2
• Molecular Weight: 694.99 g/mol
• Exact Mass: 692.25
• IUPAC Name: 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)=[Zr+2].Cc1cc(C23CC4CC(CC(C4)C2)C3)c[cH-]1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C16H21.C3H6.2ClH.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;1-11-2-3-15(4-11)16-8-12-5-13(9-16)7-14(6-12)10-16;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;2-4,12-14H,5-10H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: PEQWYYFGBIXOLY-UHFFFAOYSA-L
• XLogP: 4.59
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.99
LogP ≤ 5	4.59
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-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride (CID 159231275) is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)=[Zr+2].Cc1cc(C23CC4CC(CC(C4)C2)C3)c[cH-]1.[Cl-].[Cl-].

What is the InChIKey of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride?

The InChIKey is PEQWYYFGBIXOLY-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C16H21.C3H6.2ClH.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;1-11-2-3-15(4-11)16-8-12-5-13(9-16)7-14(6-12)10-16;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;2-4,12-14H,5-10H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride?

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 694.99 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 159231275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).