3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride

C29H33Cl2Zr — CID 87079309

IUPAC3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)=c1c(C(C)(C)C)cc2c(c1C1=CC=CC1)[C-]=c1c(C(C)(C)C)cccc1=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C29H33.2ClH.Zr/c1-18(2)26-25(29(6,7)8)17-21-20-14-11-15-24(28(3,4)5)22(20)16-23(21)27(26)19-12-9-10-13-19;;;/h9-12,14-15,17H,13H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyNBNHNDXBWWCJKR-UHFFFAOYSA-L
MW543.71 g/mol
LogP0.13
Rot. Bonds1

About 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride

3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87079309) has the molecular formula C29H33Cl2Zr and a molecular weight of 543.71 g/mol. Its IUPAC name is 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87079309
Molecular FormulaC29H33Cl2Zr
Molecular Weight543.71 g/mol
Exact Mass541.10
IUPAC Name3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)=c1c(C(C)(C)C)cc2c(c1C1=CC=CC1)[C-]=c1c(C(C)(C)C)cccc1=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C29H33.2ClH.Zr/c1-18(2)26-25(29(6,7)8)17-21-20-14-11-15-24(28(3,4)5)22(20)16-23(21)27(26)19-12-9-10-13-19;;;/h9-12,14-15,17H,13H2,1-8H3;2*1H;/q-1;;;+3/p-2
InChIKeyNBNHNDXBWWCJKR-UHFFFAOYSA-L
XLogP0.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 50.13
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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Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87079309) is 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride is CC(C)=c1c(C(C)(C)C)cc2c(c1C1=CC=CC1)[C-]=c1c(C(C)(C)C)cccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is NBNHNDXBWWCJKR-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H33.2ClH.Zr/c1-18(2)26-25(29(6,7)8)17-21-20-14-11-15-24(28(3,4)5)22(20)16-23(21)27(26)19-12-9-10-13-19;;;/h9-12,14-15,17H,13H2,1-8H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride?
3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 543.71 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-2-propan-2-ylidene-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87079309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).