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

C73H64Cl2Zr-2 — CID 159724213

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

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (PubChem CID 159724213) has the molecular formula C73H64Cl2Zr-2 and a molecular weight of 1103.45 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-naphthalen-2-ylphenyl)-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-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 159724213
• Molecular Formula: C73H64Cl2Zr-2
• Molecular Weight: 1103.45 g/mol
• Exact Mass: 1100.34
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1cc2c([c-]c1-c1ccccc1-c1ccc3ccccc3c1)Cc1cc(-c3ccccc3-c3ccc4ccccc4c3)c(C(C)(C)C)cc1-2.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.c1cc[cH-]c1
• InChI: InChI=1S/C53H45.C15H14.C5H5.2ClH.Zr/c1-52(2,3)50-32-46-40(30-48(50)44-21-13-11-19-42(44)38-25-23-34-15-7-9-17-36(34)27-38)29-41-31-49(51(33-47(41)46)53(4,5)6)45-22-14-12-20-43(45)39-26-24-35-16-8-10-18-37(35)28-39;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-28,30,32-33H,29H2,1-6H3;1-6,8-11H,12-13H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: SYIMCYYBOBZRRT-UHFFFAOYSA-L
• XLogP: 13.23
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.45
LogP ≤ 5	13.23
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-naphthalen-2-ylphenyl)-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-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (CID 159724213) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-naphthalen-2-ylphenyl)-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-naphthalen-2-ylphenyl)-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-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is CC(C)(C)c1cc2c([c-]c1-c1ccccc1-c1ccc3ccccc3c1)Cc1cc(-c3ccccc3-c3ccc4ccccc4c3)c(C(C)(C)C)cc1-2.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.c1cc[cH-]c1.

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

The InChIKey is SYIMCYYBOBZRRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C53H45.C15H14.C5H5.2ClH.Zr/c1-52(2,3)50-32-46-40(30-48(50)44-21-13-11-19-42(44)38-25-23-34-15-7-9-17-36(34)27-38)29-41-31-49(51(33-47(41)46)53(4,5)6)45-22-14-12-20-43(45)39-26-24-35-16-8-10-18-37(35)28-39;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-28,30,32-33H,29H2,1-6H3;1-6,8-11H,12-13H2;1-5H;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-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride has a molecular weight of 1103.45 g/mol, XLogP of 13.23, 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-naphthalen-2-ylphenyl)-1,9-dihydrofluoren-1-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 159724213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).