3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride

C39H54Cl2Zr-2 — CID 87215685

IUPAC3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC1[C-]=CC(C2(C)CCCCC2)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C13H19.C3H6.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-3-2;;;/h9,12-13H,11H2,1-8H3;7,10-11H,3-5,8-9H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJJSFSVZKKJQWRU-UHFFFAOYSA-L
MW684.99 g/mol
LogP4.92
Rot. Bonds1

About 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride

3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87215685) has the molecular formula C39H54Cl2Zr-2 and a molecular weight of 684.99 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride
PubChem CID87215685
Molecular FormulaC39H54Cl2Zr-2
Molecular Weight684.99 g/mol
Exact Mass682.27
IUPAC Name3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC1[C-]=CC(C2(C)CCCCC2)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-]
InChIInChI=1S/C23H29.C13H19.C3H6.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-3-2;;;/h9,12-13H,11H2,1-8H3;7,10-11H,3-5,8-9H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJJSFSVZKKJQWRU-UHFFFAOYSA-L
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.99
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride with MolForge

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Related Compounds

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1,3,5(10)-Estratriene
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1-Methyl-5-phenyl-2,3-dihydro-1H-indene
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2,7-Di-tert-butylfluorene
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1,1,4,6-Tetramethylindan
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1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,4-trimethylbenzene
CID 23426022
3,6-DI-Tert-butylfluorene
CID 11140437
(13S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
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1,1,4,6,7-Pentamethylindan
CID 138808
Indan, 1,1,4,5,6-pentamethyl-
CID 14838848
1,10-Di-(5-indanyl)decane
CID 269814

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride (CID 87215685) is 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CC1[C-]=CC(C2(C)CCCCC2)=C1.Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.[Cl-].[Cl-].
What is the InChIKey of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is JJSFSVZKKJQWRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.C13H19.C3H6.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-3-2;;;/h9,12-13H,11H2,1-8H3;7,10-11H,3-5,8-9H2,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride?
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 684.99 g/mol, XLogP of 4.92, 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-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-methyl-1-(3-methylcyclopenta-1,4-dien-1-yl)cyclohexane;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87215685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).