cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene

C55H58Zr-4 — CID 140528934

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene (PubChem CID 140528934) has the molecular formula C55H58Zr-4 and a molecular weight of 810.29 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene
• PubChem CID: 140528934
• Molecular Formula: C55H58Zr-4
• Molecular Weight: 810.29 g/mol
• Exact Mass: 808.36
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene
• SMILES: C=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.C[C-](C)c1ccccc1.[C-]1=CC=CC1.[CH2-]c1ccccc1
• InChI: InChI=1S/C33H33.C9H11.C7H7.C5H5.CH2.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6-7;1-2-4-5-3-1;;/h7-16,18,20-21H,17H2,1-6H3;3-7H,1-2H3;2-6H,1H2;1-3H,4H2;1H2;/q4*-1
• InChIKey: XXMFFRZPLQOHJS-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.29
LogP ≤ 5	14.78
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-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene (CID 140528934) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene is C=[Zr].CC(C)(C)c1cc2c([c-]c1-c1ccccc1)Cc1cc(-c3ccccc3)c(C(C)(C)C)cc1-2.C[C-](C)c1ccccc1.[C-]1=CC=CC1.[CH2-]c1ccccc1.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene?

The InChIKey is XXMFFRZPLQOHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33.C9H11.C7H7.C5H5.CH2.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6-7;1-2-4-5-3-1;;/h7-16,18,20-21H,17H2,1-6H3;3-7H,1-2H3;2-6H,1H2;1-3H,4H2;1H2;/q4*-1;;.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene has a molecular weight of 810.29 g/mol, XLogP of 14.78, 3 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-diphenyl-1,9-dihydrofluoren-1-ide;methanidylbenzene;methylidenezirconium;propan-2-ylbenzene is sourced from PubChem (CID 140528934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).