2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride

C28H31Cl2NZr-2 — CID 18424959

About 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride

2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 18424959) has the molecular formula C28H31Cl2NZr-2 and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 18424959
• Molecular Formula: C28H31Cl2NZr-2
• Molecular Weight: 543.69 g/mol
• Exact Mass: 541.09
• IUPAC Name: 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].Cn1c2ccccc2c2[cH-]c3ccccc3c21.[Cl-].[Cl-]
• InChI: InChI=1S/C16H12N.C9H13.C3H6.2ClH.Zr/c1-17-15-9-5-4-8-13(15)14-10-11-6-2-3-7-12(11)16(14)17;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h2-10H,1H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: QIBJSVMXVNWRPY-UHFFFAOYSA-L
• XLogP: 1.68
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride (CID 18424959) is 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].Cn1c2ccccc2c2[cH-]c3ccccc3c21.[Cl-].[Cl-].

What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride?

The InChIKey is QIBJSVMXVNWRPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H12N.C9H13.C3H6.2ClH.Zr/c1-17-15-9-5-4-8-13(15)14-10-11-6-2-3-7-12(11)16(14)17;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h2-10H,1H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride?

2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 543.69 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 18424959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).