3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

C26H32Cl2Zr-2 — CID 172785820

IUPAC3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)C1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H17.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h1-5,7-8H,9H2;6,8-9H,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFWDLYFMEXVGSPE-UHFFFAOYSA-L
MW506.67 g/mol
LogP0.86
Rot. Bonds

About 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 172785820) has the molecular formula C26H32Cl2Zr-2 and a molecular weight of 506.67 g/mol. Its IUPAC name is 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
PubChem CID172785820
Molecular FormulaC26H32Cl2Zr-2
Molecular Weight506.67 g/mol
Exact Mass504.09
IUPAC Name3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)C1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H17.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h1-5,7-8H,9H2;6,8-9H,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFWDLYFMEXVGSPE-UHFFFAOYSA-L
XLogP0.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 50.86
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

bis(1,9-dihydrofluoren-1-ide);dimethylgermylidenezirconium(2+);dichloride
CID 159771388
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CID 18512565
2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 23124280
2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87215480
bis(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
CID 21253595
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);chloride
CID 18316822
bis(1,9-dihydrofluoren-1-ide);ethane;titanium(4+)
CID 19698863
1,9-dihydrofluoren-1-ide;titanium(4+);trifluoride
CID 173097726
bis(1,9-dihydrofluoren-1-ide);methane;zirconium(2+)
CID 22027323
1,9-dihydrofluoren-1-ide;zirconium(4+);tribromide
CID 173097773

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 172785820) is 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)C1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is FWDLYFMEXVGSPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H17.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h1-5,7-8H,9H2;6,8-9H,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 506.67 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methylcyclopentene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 172785820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).