bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride

C46H50Cl2N2Zr2-2 — CID 22617530

About bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride

bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride (PubChem CID 22617530) has the molecular formula C46H50Cl2N2Zr2-2 and a molecular weight of 884.27 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride.

Molecular Properties

• Compound Name: bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride
• PubChem CID: 22617530
• Molecular Formula: C46H50Cl2N2Zr2-2
• Molecular Weight: 884.27 g/mol
• Exact Mass: 880.15
• IUPAC Name: bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride
• SMILES: CC(C)=[Zr+2].CC(C)=[Zr+2].CN(C)c1cc[c-]c2c1-c1ccccc1C2.CN(C)c1cc[c-]c2c1-c1ccccc1C2.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/2C15H14N.2C5H5.2C3H6.2ClH.2Zr/c2*1-16(2)14-9-5-7-12-10-11-6-3-4-8-13(11)15(12)14;2*1-2-4-5-3-1;2*1-3-2;;;;/h2*3-6,8-9H,10H2,1-2H3;2*1-3H,4H2;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2
• InChIKey: WCPZCTROOYZWJB-UHFFFAOYSA-L
• XLogP: 4.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	884.27
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride?

The IUPAC name of bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride (CID 22617530) is bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride.

What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride?

The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride is CC(C)=[Zr+2].CC(C)=[Zr+2].CN(C)c1cc[c-]c2c1-c1ccccc1C2.CN(C)c1cc[c-]c2c1-c1ccccc1C2.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride?

The InChIKey is WCPZCTROOYZWJB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H14N.2C5H5.2C3H6.2ClH.2Zr/c2*1-16(2)14-9-5-7-12-10-11-6-3-4-8-13(11)15(12)14;2*1-2-4-5-3-1;2*1-3-2;;;;/h2*3-6,8-9H,10H2,1-2H3;2*1-3H,4H2;2*1-2H3;2*1H;;/q4*-1;;;;;2*+2/p-2.

What are the key properties of bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride?

bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride has a molecular weight of 884.27 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cyclopenta-1,3-diene);bis(N,N-dimethyl-1,9-dihydrofluoren-1-id-4-amine);bis(propan-2-ylidenezirconium(2+));dichloride is sourced from PubChem (CID 22617530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).