2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride

C39H44Cl2Zr-4 — CID 173216986

About 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride

2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride (PubChem CID 173216986) has the molecular formula C39H44Cl2Zr-4 and a molecular weight of 674.91 g/mol. Its IUPAC name is 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride
• PubChem CID: 173216986
• Molecular Formula: C39H44Cl2Zr-4
• Molecular Weight: 674.91 g/mol
• Exact Mass: 672.19
• IUPAC Name: 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride
• SMILES: C.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.[C-]1=CC=CC1.[CH3-].[CH3-].[Cl-].[Cl-].[Zr+2]
• InChI: InChI=1S/C31H29.C5H5.CH4.2CH3.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-2-4-5-3-1;;;;;;/h7-17H,1-6H3;1-3H,4H2;1H4;2*1H3;2*1H;/q2*-1;;2*-1;;;+2/p-2
• InChIKey: ADYDWYPYLXNZFB-UHFFFAOYSA-L
• XLogP: 5.74
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.91
LogP ≤ 5	5.74
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 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride?

The IUPAC name of 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride (CID 173216986) is 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride.

What is the SMILES notation for 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride?

The canonical SMILES for 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride is C.Cc1cc(C)c(-c2ccc3c(c2)[cH-]c2cc(-c4c(C)cc(C)cc4C)ccc23)c(C)c1.[C-]1=CC=CC1.[CH3-].[CH3-].[Cl-].[Cl-].[Zr+2].

What is the InChIKey of 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride?

The InChIKey is ADYDWYPYLXNZFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H29.C5H5.CH4.2CH3.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-2-4-5-3-1;;;;;;/h7-17H,1-6H3;1-3H,4H2;1H4;2*1H3;2*1H;/q2*-1;;2*-1;;;+2/p-2.

What are the key properties of 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride?

2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride has a molecular weight of 674.91 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(2,4,6-trimethylphenyl)-9H-fluoren-9-ide;carbanide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride is sourced from PubChem (CID 173216986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).