2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C46H56Cl4Zr-4 — CID 87502434

About 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87502434) has the molecular formula C46H56Cl4Zr-4 and a molecular weight of 841.99 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

• Compound Name: 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
• PubChem CID: 87502434
• Molecular Formula: C46H56Cl4Zr-4
• Molecular Weight: 841.99 g/mol
• Exact Mass: 838.22
• IUPAC Name: 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
• SMILES: C=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)C1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1
• InChI: InChI=1S/C21H25.C12H19.2C6H4Cl.CH2.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-9(2)10-6-7-11(8-10)12(3,4)5;2*7-6-4-2-1-3-5-6;;;;/h7,9-10,12-13H,11H2,1-6H3;7-10H,1-5H3;2*2-5H;1H2;2*1H;/q4*-1
• InChIKey: WMSKROPQHFSPHY-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.99
LogP ≤ 5	14.35
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-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The IUPAC name of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87502434) is 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

What is the SMILES notation for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The canonical SMILES for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)C1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1cc[c-]cc1.Clc1cc[c-]cc1.

What is the InChIKey of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The InChIKey is WMSKROPQHFSPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C12H19.2C6H4Cl.CH2.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-9(2)10-6-7-11(8-10)12(3,4)5;2*7-6-4-2-1-3-5-6;;;;/h7,9-10,12-13H,11H2,1-6H3;7-10H,1-5H3;2*2-5H;1H2;2*1H;/q4*-1;;;;.

What are the key properties of 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 841.99 g/mol, XLogP of 14.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;chlorobenzene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87502434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).