cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride

C39H45Cl2Zr-3 — CID 87754278

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride (PubChem CID 87754278) has the molecular formula C39H45Cl2Zr-3 and a molecular weight of 675.92 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
• PubChem CID: 87754278
• Molecular Formula: C39H45Cl2Zr-3
• Molecular Weight: 675.92 g/mol
• Exact Mass: 673.20
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
• SMILES: C=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[c-]1ccc2ccccc2c1
• InChI: InChI=1S/C23H29.C10H7.C5H5.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;;;;/h9,12-13H,11H2,1-8H3;1-3,5-8H;1-3H,4H2;1H2;2*1H;/q3*-1
• InChIKey: PYCYIORDBIFSRR-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 0.00 Ų
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.92
LogP ≤ 5	11.02
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-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride (CID 87754278) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride.

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

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride is C=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[c-]1ccc2ccccc2c1.

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

The InChIKey is PYCYIORDBIFSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29.C10H7.C5H5.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;;;;/h9,12-13H,11H2,1-8H3;1-3,5-8H;1-3H,4H2;1H2;2*1H;/q3*-1;;;;.

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

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride has a molecular weight of 675.92 g/mol, XLogP of 11.02, 0 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-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride is sourced from PubChem (CID 87754278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).