3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium

C52H62Zr-4 — CID 140511617

About 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium (PubChem CID 140511617) has the molecular formula C52H62Zr-4 and a molecular weight of 778.29 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium
• PubChem CID: 140511617
• Molecular Formula: C52H62Zr-4
• Molecular Weight: 778.29 g/mol
• Exact Mass: 776.39
• IUPAC Name: 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium
• SMILES: C=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(C2C3CC4CC(C3)CC2C4)=C1.Cc1cc[c-]cc1.Cc1cc[c-]cc1
• InChI: InChI=1S/C21H25.C16H21.2C7H7.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;1-10-2-3-13(4-10)16-14-6-11-5-12(8-14)9-15(16)7-11;2*1-7-5-3-2-4-6-7;;/h7,9-10,12-13H,11H2,1-6H3;3-4,10-12,14-16H,5-9H2,1H3;2*3-6H,1H3;1H2;/q4*-1
• InChIKey: NTTAOMAGZCKLLX-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.29
LogP ≤ 5	13.20
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;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium?

The IUPAC name of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium (CID 140511617) is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium.

What is the SMILES notation for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium?

The canonical SMILES for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium is C=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC1[C-]=CC(C2C3CC4CC(C3)CC2C4)=C1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.

What is the InChIKey of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium?

The InChIKey is NTTAOMAGZCKLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C16H21.2C7H7.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;1-10-2-3-13(4-10)16-14-6-11-5-12(8-14)9-15(16)7-11;2*1-7-5-3-2-4-6-7;;/h7,9-10,12-13H,11H2,1-6H3;3-4,10-12,14-16H,5-9H2,1H3;2*3-6H,1H3;1H2;/q4*-1;;.

What are the key properties of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium?

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium has a molecular weight of 778.29 g/mol, XLogP of 13.20, 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;methylbenzene;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;methylidenezirconium is sourced from PubChem (CID 140511617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).