dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide)

C21H28Cl2Zr-2 — CID 173129694

About dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide)

dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide) (PubChem CID 173129694) has the molecular formula C21H28Cl2Zr-2 and a molecular weight of 442.59 g/mol. Its IUPAC name is dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide).

Molecular Properties

• Compound Name: dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide)
• PubChem CID: 173129694
• Molecular Formula: C21H28Cl2Zr-2
• Molecular Weight: 442.59 g/mol
• Exact Mass: 440.06
• IUPAC Name: dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide)
• SMILES: CC(C)=[Zr](Cl)Cl.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2
• InChI: InChI=1S/2C9H11.C3H6.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h2*3,6-7H,1-2,4-5H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: XOUISENIIUEYRX-UHFFFAOYSA-L
• XLogP: 6.69
• TPSA: 0.00 Ų
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	6.69
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 dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide)?

The IUPAC name of dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide) (CID 173129694) is dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide).

What is the SMILES notation for dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide)?

The canonical SMILES for dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide) is CC(C)=[Zr](Cl)Cl.c1cc2c([cH-]1)CCCC2.c1cc2c([cH-]1)CCCC2.

What is the InChIKey of dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide)?

The InChIKey is XOUISENIIUEYRX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H11.C3H6.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h2*3,6-7H,1-2,4-5H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide)?

dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide) has a molecular weight of 442.59 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro(propan-2-ylidene)zirconium;bis(4,5,6,7-tetrahydro-1H-inden-1-ide) is sourced from PubChem (CID 173129694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).