cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)

C50H48Cl2SiZr — CID 157456635

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+) (PubChem CID 157456635) has the molecular formula C50H48Cl2SiZr and a molecular weight of 839.15 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)
• PubChem CID: 157456635
• Molecular Formula: C50H48Cl2SiZr
• Molecular Weight: 839.15 g/mol
• Exact Mass: 836.19
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)
• SMILES: CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cl[Si](Cl)(c1ccccc1)c1ccccc1.[Zr+2].c1cc[cH-]c1
• InChI: InChI=1S/C33H33.C12H10Cl2Si.C5H5.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;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;/h7-16,18,20-21H,17H2,1-6H3;1-10H;1-5H;/q-1;;-1;+2
• InChIKey: OQBFDHITDUDYAJ-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.15
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+) (CID 157456635) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+).

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+) is CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.Cl[Si](Cl)(c1ccccc1)c1ccccc1.[Zr+2].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)?

The InChIKey is OQBFDHITDUDYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C12H10Cl2Si.C5H5.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;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;/h7-16,18,20-21H,17H2,1-6H3;1-10H;1-5H;/q-1;;-1;+2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+)?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+) has a molecular weight of 839.15 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloro(diphenyl)silane;zirconium(2+) is sourced from PubChem (CID 157456635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).