cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride

C55H72Cl2Zr-2 — CID 87101905

About cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride (PubChem CID 87101905) has the molecular formula C55H72Cl2Zr-2 and a molecular weight of 895.31 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
• PubChem CID: 87101905
• Molecular Formula: C55H72Cl2Zr-2
• Molecular Weight: 895.31 g/mol
• Exact Mass: 892.41
• IUPAC Name: cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
• SMILES: CCCC(c1cc2c([c-]c1C)Cc1cc(C)c(C(CCC)C(C)(C)c3ccccc3)cc1-2)C(C)(C)c1ccccc1.CCCCC(=[Zr+2])CCCC.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C41H49.C9H18.C5H5.2ClH.Zr/c1-9-17-38(40(5,6)32-19-13-11-14-20-32)34-26-36-30(23-28(34)3)25-31-24-29(4)35(27-37(31)36)39(18-10-2)41(7,8)33-21-15-12-16-22-33;1-3-5-7-9-8-6-4-2;1-2-4-5-3-1;;;/h11-16,19-23,26-27,38-39H,9-10,17-18,25H2,1-8H3;3-8H2,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: JLIDUHUUMUATPH-UHFFFAOYSA-L
• XLogP: 9.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.31
LogP ≤ 5	9.80
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;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride (CID 87101905) is cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride is CCCC(c1cc2c([c-]c1C)Cc1cc(C)c(C(CCC)C(C)(C)c3ccccc3)cc1-2)C(C)(C)c1ccccc1.CCCCC(=[Zr+2])CCCC.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride?

The InChIKey is JLIDUHUUMUATPH-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H49.C9H18.C5H5.2ClH.Zr/c1-9-17-38(40(5,6)32-19-13-11-14-20-32)34-26-36-30(23-28(34)3)25-31-24-29(4)35(27-37(31)36)39(18-10-2)41(7,8)33-21-15-12-16-22-33;1-3-5-7-9-8-6-4-2;1-2-4-5-3-1;;;/h11-16,19-23,26-27,38-39H,9-10,17-18,25H2,1-8H3;3-8H2,1-2H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride has a molecular weight of 895.31 g/mol, XLogP of 9.80, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;2,7-dimethyl-3,6-bis(2-methyl-2-phenylhexan-3-yl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87101905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).