cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

C57H60Cl2Zr-2 — CID 87249115

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (PubChem CID 87249115) has the molecular formula C57H60Cl2Zr-2 and a molecular weight of 907.24 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87249115
• Molecular Formula: C57H60Cl2Zr-2
• Molecular Weight: 907.24 g/mol
• Exact Mass: 904.31
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• SMILES: CCc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3CC)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C37H41.C15H14.C5H5.2ClH.Zr/c1-9-24-15-11-13-17-28(24)32-20-26-19-27-21-33(29-18-14-12-16-25(29)10-2)35(37(6,7)8)23-31(27)30(26)22-34(32)36(3,4)5;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h11-18,20,22-23H,9-10,19H2,1-8H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: INYXLSQSXQHPSW-UHFFFAOYSA-L
• XLogP: 8.62
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.24
LogP ≤ 5	8.62
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 cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (CID 87249115) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is CCc1ccccc1-c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(-c3ccccc3CC)cc1C2.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The InChIKey is INYXLSQSXQHPSW-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H41.C15H14.C5H5.2ClH.Zr/c1-9-24-15-11-13-17-28(24)32-20-26-19-27-21-33(29-18-14-12-16-25(29)10-2)35(37(6,7)8)23-31(27)30(26)22-34(32)36(3,4)5;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h11-18,20,22-23H,9-10,19H2,1-8H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride has a molecular weight of 907.24 g/mol, XLogP of 8.62, 8 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-bis(2-ethylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87249115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).