2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

C65H60Cl2Zr-2 — CID 160533646

About 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (PubChem CID 160533646) has the molecular formula C65H60Cl2Zr-2 and a molecular weight of 1003.33 g/mol. Its IUPAC name is 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 160533646
• Molecular Formula: C65H60Cl2Zr-2
• Molecular Weight: 1003.33 g/mol
• Exact Mass: 1000.31
• IUPAC Name: 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• SMILES: Cc1ccccc1-c1[c-]c2c(cc1C(C)(C)c1ccccc1)-c1cc(C(C)(C)c3ccccc3)c(-c3ccccc3C)cc1C2.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.c1cc[cH-]c1
• InChI: InChI=1S/C45H41.C15H14.C5H5.2ClH.Zr/c1-30-17-13-15-23-36(30)40-26-32-25-33-27-41(37-24-16-14-18-31(37)2)43(45(5,6)35-21-11-8-12-22-35)29-39(33)38(32)28-42(40)44(3,4)34-19-9-7-10-20-34;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-24,26,28-29H,25H2,1-6H3;1-6,8-11H,12-13H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: CILWCUAVESPXAN-UHFFFAOYSA-L
• XLogP: 10.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.33
LogP ≤ 5	10.27
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-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (CID 160533646) is 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is Cc1ccccc1-c1[c-]c2c(cc1C(C)(C)c1ccccc1)-c1cc(C(C)(C)c3ccccc3)c(-c3ccccc3C)cc1C2.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.c1cc[cH-]c1.

What is the InChIKey of 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The InChIKey is CILWCUAVESPXAN-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H41.C15H14.C5H5.2ClH.Zr/c1-30-17-13-15-23-36(30)40-26-32-25-33-27-41(37-24-16-14-18-31(37)2)43(45(5,6)35-21-11-8-12-22-35)29-39(33)38(32)28-42(40)44(3,4)34-19-9-7-10-20-34;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-24,26,28-29H,25H2,1-6H3;1-6,8-11H,12-13H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride has a molecular weight of 1003.33 g/mol, XLogP of 10.27, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(2-methylphenyl)-3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 160533646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).