3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium

C33H43Zr- — CID 173230952

About 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium

3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium (PubChem CID 173230952) has the molecular formula C33H43Zr- and a molecular weight of 530.93 g/mol. Its IUPAC name is 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium
• PubChem CID: 173230952
• Molecular Formula: C33H43Zr-
• Molecular Weight: 530.93 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium
• SMILES: CC(C)(C)C1=CCC(c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)ccc2C3)=C1.CC(C)=[Zr]
• InChI: InChI=1S/C30H37.C3H6.Zr/c1-28(2,3)22-12-11-20(15-22)26-16-21-14-19-10-13-23(29(4,5)6)17-24(19)25(21)18-27(26)30(7,8)9;1-3-2;/h10,12-13,15,17-18H,11,14H2,1-9H3;1-2H3;/q-1
• InChIKey: VVZBZYIXKRRMIQ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	9.16
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 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium?

The IUPAC name of 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium (CID 173230952) is 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium.

What is the SMILES notation for 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium?

The canonical SMILES for 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium is CC(C)(C)C1=CCC(c2[c-]c3c(cc2C(C)(C)C)-c2cc(C(C)(C)C)ccc2C3)=C1.CC(C)=[Zr].

What is the InChIKey of 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium?

The InChIKey is VVZBZYIXKRRMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37.C3H6.Zr/c1-28(2,3)22-12-11-20(15-22)26-16-21-14-19-10-13-23(29(4,5)6)17-24(19)25(21)18-27(26)30(7,8)9;1-3-2;/h10,12-13,15,17-18H,11,14H2,1-9H3;1-2H3;/q-1;;.

What are the key properties of 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium?

3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium has a molecular weight of 530.93 g/mol, XLogP of 9.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium is sourced from PubChem (CID 173230952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).