cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride

C41H43Cl2I2Zr-3 — CID 172859996

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride (PubChem CID 172859996) has the molecular formula C41H43Cl2I2Zr-3 and a molecular weight of 951.73 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride
• PubChem CID: 172859996
• Molecular Formula: C41H43Cl2I2Zr-3
• Molecular Weight: 951.73 g/mol
• Exact Mass: 948.99
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride
• SMILES: Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Ic1ccc([CH-]c2ccc(I)cc2)cc1.[Cl-].[Cl-].[Zr+2].c1cc[cH-]c1
• InChI: InChI=1S/C23H29.C13H9I2.C5H5.2ClH.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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-2-4-5-3-1;;;/h9,12-13H,11H2,1-8H3;1-9H;1-5H;2*1H;/q3*-1;;;+2/p-2
• InChIKey: CYHHEADMKIOVFN-UHFFFAOYSA-L
• XLogP: 6.18
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.73
LogP ≤ 5	6.18
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': 'iodine', '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;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride (CID 172859996) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride is Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Ic1ccc([CH-]c2ccc(I)cc2)cc1.[Cl-].[Cl-].[Zr+2].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride?

The InChIKey is CYHHEADMKIOVFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C13H9I2.C5H5.2ClH.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;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-2-4-5-3-1;;;/h9,12-13H,11H2,1-8H3;1-9H;1-5H;2*1H;/q3*-1;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride has a molecular weight of 951.73 g/mol, XLogP of 6.18, 2 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;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride is sourced from PubChem (CID 172859996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).