2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium

C46H56Zr-4 — CID 140511657

IUPAC2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium
SMILESC=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1[C-]=CC(C(C)(C)C)=C1.Cc1cc[c-]cc1.Cc1cc[c-]cc1
InChIInChI=1S/C21H25.C10H15.2C7H7.CH2.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-5-6-9(7-8)10(2,3)4;2*1-7-5-3-2-4-6-7;;/h7-10,12H,11H2,1-6H3;6-8H,1-4H3;2*3-6H,1H3;1H2;/q4*-1;;
InChIKeyFGXOVFWULNYKMQ-UHFFFAOYSA-N
MW700.18 g/mol
LogP12.18
Rot. Bonds

About 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium

2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium (PubChem CID 140511657) has the molecular formula C46H56Zr-4 and a molecular weight of 700.18 g/mol. Its IUPAC name is 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium.

Molecular Properties

Compound Name2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium
PubChem CID140511657
Molecular FormulaC46H56Zr-4
Molecular Weight700.18 g/mol
Exact Mass698.35
IUPAC Name2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium
SMILESC=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1[C-]=CC(C(C)(C)C)=C1.Cc1cc[c-]cc1.Cc1cc[c-]cc1
InChIInChI=1S/C21H25.C10H15.2C7H7.CH2.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-5-6-9(7-8)10(2,3)4;2*1-7-5-3-2-4-6-7;;/h7-10,12H,11H2,1-6H3;6-8H,1-4H3;2*3-6H,1H3;1H2;/q4*-1;;
InChIKeyFGXOVFWULNYKMQ-UHFFFAOYSA-N
XLogP12.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.18
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-1-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dichloride
CID 131728643
2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
CID 87215406
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215861
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
bis(tert-butylbenzene);2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium;dihydrochloride
CID 87463700
bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87161351
5-butyl-2-tert-butylcyclopenta-1,3-diene;2,7-diphenyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
CID 87215178
2-tert-butyl-5-methylcyclopenta-1,3-diene;chlorobenzene;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87363775
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215654
2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87364075
2-tert-butyl-5-methylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
CID 87215052
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride
CID 87140550

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium?
The IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium (CID 140511657) is 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium.
What is the SMILES notation for 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium?
The canonical SMILES for 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium is C=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CC1[C-]=CC(C(C)(C)C)=C1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.
What is the InChIKey of 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium?
The InChIKey is FGXOVFWULNYKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C10H15.2C7H7.CH2.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-8-5-6-9(7-8)10(2,3)4;2*1-7-5-3-2-4-6-7;;/h7-10,12H,11H2,1-6H3;6-8H,1-4H3;2*3-6H,1H3;1H2;/q4*-1;;.
What are the key properties of 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium?
2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium has a molecular weight of 700.18 g/mol, XLogP of 12.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium is sourced from PubChem (CID 140511657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).