5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride

C33H44Cl2Zr-2 — CID 87215050

IUPAC5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)=[Zr+2].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C)cc3c2cc1C.[Cl-].[Cl-]
InChIInChI=1S/C17H17.C13H21.C3H6.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-3-2;;;/h5-9H,1-4H3;9-11H,5-7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLJRABQIEBGYKNQ-UHFFFAOYSA-L
MW602.85 g/mol
LogP3.84
Rot. Bonds3

About 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride

5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride (PubChem CID 87215050) has the molecular formula C33H44Cl2Zr-2 and a molecular weight of 602.85 g/mol. Its IUPAC name is 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Name5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride
PubChem CID87215050
Molecular FormulaC33H44Cl2Zr-2
Molecular Weight602.85 g/mol
Exact Mass600.19
IUPAC Name5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)=[Zr+2].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C)cc3c2cc1C.[Cl-].[Cl-]
InChIInChI=1S/C17H17.C13H21.C3H6.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-3-2;;;/h5-9H,1-4H3;9-11H,5-7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLJRABQIEBGYKNQ-UHFFFAOYSA-L
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.85
LogP ≤ 53.84
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

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CID 4090082
3,6-DI-Tert-butylfluorene
CID 11140437
3-Ethyl-2,3-dihydro-6-methyl-1H-cyclopent(a)anthracene
CID 199838
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CID 22909881
rac-Methylene-bis(3-tert-butyl-1H-inden-1-yl)zirconium dichloride
CID 87929034
tributyl-[(Z)-2-(9,9-dioctylfluoren-2-yl)-1,2-difluoroethenyl]stannane
CID 134974318
(3R,3aR,11bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,11b-octahydrocyclopenta[a]anthracene
CID 16083158
Acenaphthylene, 4,7-bis(1,1-dimethylethyl)-1,2-dihydro-
CID 2801638
1,2-Dihydro-5-pentadecylacenaphthylene
CID 632484

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride (CID 87215050) is 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride is CC(C)=[Zr+2].CCCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc2[cH-]c3cc(C)c(C)cc3c2cc1C.[Cl-].[Cl-].
What is the InChIKey of 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride?
The InChIKey is LJRABQIEBGYKNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H17.C13H21.C3H6.2ClH.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-5-6-7-11-8-9-12(10-11)13(2,3)4;1-3-2;;;/h5-9H,1-4H3;9-11H,5-7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride?
5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride has a molecular weight of 602.85 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-tert-butylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);2,3,6,7-tetramethyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87215050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).