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

C47H60Cl2Zr-4 — CID 87755223

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

butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87755223) has the molecular formula C47H60Cl2Zr-4 and a molecular weight of 787.13 g/mol. Its IUPAC name is butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

• Compound Name: butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
• PubChem CID: 87755223
• Molecular Formula: C47H60Cl2Zr-4
• Molecular Weight: 787.13 g/mol
• Exact Mass: 784.31
• IUPAC Name: butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
• SMILES: C=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cl.Cl.[C-]1=CC=CC1.[CH2-]CCC.[CH2-]CCC
• InChI: InChI=1S/C33H33.C5H5.2C4H9.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;1-2-4-5-3-1;2*1-3-4-2;;;;/h7-16,18,20-21H,17H2,1-6H3;1-3H,4H2;2*1,3-4H2,2H3;1H2;2*1H;/q4*-1
• InChIKey: VEFBOQXYVCYAAP-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.13
LogP ≤ 5	14.34
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 butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The IUPAC name of butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87755223) is butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

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

The canonical SMILES for butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cl.Cl.[C-]1=CC=CC1.[CH2-]CCC.[CH2-]CCC.

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

The InChIKey is VEFBOQXYVCYAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C5H5.2C4H9.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;1-2-4-5-3-1;2*1-3-4-2;;;;/h7-16,18,20-21H,17H2,1-6H3;1-3H,4H2;2*1,3-4H2,2H3;1H2;2*1H;/q4*-1;;;;.

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

butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 787.13 g/mol, XLogP of 14.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87755223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).