3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)

C35H40Zr — CID 173138283

About 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+) (PubChem CID 173138283) has the molecular formula C35H40Zr and a molecular weight of 551.93 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+).

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)
• PubChem CID: 173138283
• Molecular Formula: C35H40Zr
• Molecular Weight: 551.93 g/mol
• Exact Mass: 550.22
• IUPAC Name: 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)
• SMILES: C=[Zr+2].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=[C-]C(C)C=C1c1ccccc1
• InChI: InChI=1S/C21H25.C13H13.CH2.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;/h7,9-10,12-13H,11H2,1-6H3;3-7,9-10H,1-2H3;1H2;/q2*-1;;+2
• InChIKey: DRNSKVOHGLILGO-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.93
LogP ≤ 5	9.09
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-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)?

The IUPAC name of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+) (CID 173138283) is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+).

What is the SMILES notation for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)?

The canonical SMILES for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+) is C=[Zr+2].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1=[C-]C(C)C=C1c1ccccc1.

What is the InChIKey of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)?

The InChIKey is DRNSKVOHGLILGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C13H13.CH2.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;/h7,9-10,12-13H,11H2,1-6H3;3-7,9-10H,1-2H3;1H2;/q2*-1;;+2.

What are the key properties of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)?

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+) has a molecular weight of 551.93 g/mol, XLogP of 9.09, 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-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+) is sourced from PubChem (CID 173138283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).