1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

C31H34Cl2Zr-2 — CID 159879874

About 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 159879874) has the molecular formula C31H34Cl2Zr-2 and a molecular weight of 568.74 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 159879874
• Molecular Formula: C31H34Cl2Zr-2
• Molecular Weight: 568.74 g/mol
• Exact Mass: 566.11
• IUPAC Name: 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)=[Zr+2].[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.c1cc(C23CC4CC(CC(C4)C2)C3)c[cH-]1
• InChI: InChI=1S/C15H19.C13H9.C3H6.2ClH.Zr/c1-2-4-14(3-1)15-8-11-5-12(9-15)7-13(6-11)10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h1-4,11-13H,5-10H2;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: UTSVOGKSRXIUOL-UHFFFAOYSA-L
• XLogP: 1.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	1.68
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 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 159879874) is 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.c1cc(C23CC4CC(CC(C4)C2)C3)c[cH-]1.

What is the InChIKey of 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

The InChIKey is UTSVOGKSRXIUOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H19.C13H9.C3H6.2ClH.Zr/c1-2-4-14(3-1)15-8-11-5-12(9-15)7-13(6-11)10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-2;;;/h1-4,11-13H,5-10H2;1-5,7-8H,9H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?

1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 568.74 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 159879874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).