benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C33H40Cl2Zr-4 — CID 87466571

About benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87466571) has the molecular formula C33H40Cl2Zr-4 and a molecular weight of 598.81 g/mol. Its IUPAC name is benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

• Compound Name: benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
• PubChem CID: 87466571
• Molecular Formula: C33H40Cl2Zr-4
• Molecular Weight: 598.81 g/mol
• Exact Mass: 596.16
• IUPAC Name: benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
• SMILES: C=[Zr].CCC1=[C-]C(C)C=C1C(C)(C)C.Cl.Cl.[CH3-].[c-]1cccc2c1Cc1ccccc1-2.[c-]1ccccc1
• InChI: InChI=1S/C13H9.C12H19.C6H5.CH3.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-2-4-6-5-3-1;;;;;/h1-5,7-8H,9H2;8-9H,6H2,1-5H3;1-5H;1H3;1H2;2*1H;/q4*-1
• InChIKey: DVWXYDRRGHDREG-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.81
LogP ≤ 5	9.55
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 benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The IUPAC name of benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87466571) is benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

What is the SMILES notation for benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The canonical SMILES for benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CCC1=[C-]C(C)C=C1C(C)(C)C.Cl.Cl.[CH3-].[c-]1cccc2c1Cc1ccccc1-2.[c-]1ccccc1.

What is the InChIKey of benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The InChIKey is DVWXYDRRGHDREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C12H19.C6H5.CH3.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-2-4-6-5-3-1;;;;;/h1-5,7-8H,9H2;8-9H,6H2,1-5H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;.

What are the key properties of benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 598.81 g/mol, XLogP of 9.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87466571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).