2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride

C37H46Cl2Zr — CID 87443053

About 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride (PubChem CID 87443053) has the molecular formula C37H46Cl2Zr and a molecular weight of 652.91 g/mol. Its IUPAC name is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride
• PubChem CID: 87443053
• Molecular Formula: C37H46Cl2Zr
• Molecular Weight: 652.91 g/mol
• Exact Mass: 650.20
• IUPAC Name: 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1(C23CC4CC(CC(C4)C2)C3)C=[C-]C=C1.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/C21H25.C16H21.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-15(4-2-3-5-15)16-9-12-6-13(10-16)8-14(7-12)11-16;;;/h7-10,12H,11H2,1-6H3;2,4-5,12-14H,6-11H2,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: MNPDXOURGMCLMG-UHFFFAOYSA-L
• XLogP: 3.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	3.80
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 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride?

The IUPAC name of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride (CID 87443053) is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride.

What is the SMILES notation for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride?

The canonical SMILES for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1(C23CC4CC(CC(C4)C2)C3)C=[C-]C=C1.[Cl-].[Cl-].[Zr+4].

What is the InChIKey of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride?

The InChIKey is MNPDXOURGMCLMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C16H21.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-15(4-2-3-5-15)16-9-12-6-13(10-16)8-14(7-12)11-16;;;/h7-10,12H,11H2,1-6H3;2,4-5,12-14H,6-11H2,1H3;2*1H;/q2*-1;;;+4/p-2.

What are the key properties of 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride?

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride has a molecular weight of 652.91 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(1-methylcyclopenta-2,4-dien-1-yl)adamantane;zirconium(4+);dichloride is sourced from PubChem (CID 87443053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).