2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C49H46Cl4Zr-4 — CID 87215394

About 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87215394) has the molecular formula C49H46Cl4Zr-4 and a molecular weight of 867.94 g/mol. Its IUPAC name is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

• Compound Name: 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
• PubChem CID: 87215394
• Molecular Formula: C49H46Cl4Zr-4
• Molecular Weight: 867.94 g/mol
• Exact Mass: 864.14
• IUPAC Name: 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
• SMILES: C=[Zr].CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1.[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2
• InChI: InChI=1S/C25H17.C11H17.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-15H,17H2;7-9H,5H2,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1
• InChIKey: HIVONKKZCXSKLZ-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.94
LogP ≤ 5	14.84
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 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The IUPAC name of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87215394) is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

What is the SMILES notation for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The canonical SMILES for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1c[c-]ccc1.Clc1c[c-]ccc1.[c-]1c(-c2ccccc2)ccc2c1Cc1cc(-c3ccccc3)ccc1-2.

What is the InChIKey of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The InChIKey is HIVONKKZCXSKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17.C11H17.2C6H4Cl.CH2.2ClH.Zr/c1-3-7-18(8-4-1)20-11-13-24-22(15-20)17-23-16-21(12-14-25(23)24)19-9-5-2-6-10-19;1-5-9-6-7-10(8-9)11(2,3)4;2*7-6-4-2-1-3-5-6;;;;/h1-15H,17H2;7-9H,5H2,1-4H3;2*1-2,4-5H;1H2;2*1H;/q4*-1;;;;.

What are the key properties of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 867.94 g/mol, XLogP of 14.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).