chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride

C52H53Cl3Zr-4 — CID 87102622

About chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride

chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride (PubChem CID 87102622) has the molecular formula C52H53Cl3Zr-4 and a molecular weight of 875.58 g/mol. Its IUPAC name is chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride.

Molecular Properties

• Compound Name: chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
• PubChem CID: 87102622
• Molecular Formula: C52H53Cl3Zr-4
• Molecular Weight: 875.58 g/mol
• Exact Mass: 872.23
• IUPAC Name: chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
• SMILES: C=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cc1cc[c-]cc1.Cl.Cl.Clc1c[c-]ccc1.[C-]1=CC=CC1
• InChI: InChI=1S/C33H33.C7H7.C6H4Cl.C5H5.CH2.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h7-16,18,20-21H,17H2,1-6H3;3-6H,1H3;1-2,4-5H;1-3H,4H2;1H2;2*1H;/q4*-1
• InChIKey: DRFYZGIEXFKYBY-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.58
LogP ≤ 5	15.04
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 chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?

The IUPAC name of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride (CID 87102622) is chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride.

What is the SMILES notation for chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?

The canonical SMILES for chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cc1cc[c-]cc1.Cl.Cl.Clc1c[c-]ccc1.[C-]1=CC=CC1.

What is the InChIKey of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?

The InChIKey is DRFYZGIEXFKYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C7H7.C6H4Cl.C5H5.CH2.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h7-16,18,20-21H,17H2,1-6H3;3-6H,1H3;1-2,4-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.

What are the key properties of chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?

chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride has a molecular weight of 875.58 g/mol, XLogP of 15.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87102622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).