cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)

C51H52Zr — CID 173152271

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+) (PubChem CID 173152271) has the molecular formula C51H52Zr and a molecular weight of 756.20 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)
• PubChem CID: 173152271
• Molecular Formula: C51H52Zr
• Molecular Weight: 756.20 g/mol
• Exact Mass: 754.31
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)
• SMILES: Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[C-]1=CC=CC1.[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
• InChI: InChI=1S/C23H18.C23H29.C5H5.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;/h1-6,8-13,16-17H,14-15H2;9-13H,1-8H3;1-3H,4H2;/q;2*-1;+2
• InChIKey: AHAOCIUDMITSGQ-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.20
LogP ≤ 5	13.73
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-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+) (CID 173152271) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+).

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+) is Cc1cc2[cH-]c3cc(C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.[C-]1=CC=CC1.[Zr+2]=C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)?

The InChIKey is AHAOCIUDMITSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18.C23H29.C5H5.Zr/c1-3-16-22-18(8-1)10-5-12-20(22)14-7-15-21-13-6-11-19-9-2-4-17-23(19)21;1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-4-5-3-1;/h1-6,8-13,16-17H,14-15H2;9-13H,1-8H3;1-3H,4H2;/q;2*-1;+2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+)?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+) has a molecular weight of 756.20 g/mol, XLogP of 13.73, 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-dimethyl-9H-fluoren-9-ide;1,3-dinaphthalen-1-ylpropan-2-ylidenezirconium(2+) is sourced from PubChem (CID 173152271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).