2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)

C34H48SiZr — CID 173086088

IUPAC2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C
InChIInChI=1S/C21H25.C10H17Si.C3H6.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;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;/h7-13H,1-6H3;7-8H,1-5H3;1-2H3;/q2*-1;;+2
InChIKeyMHLDCQMEUCHLHN-UHFFFAOYSA-N
MW576.07 g/mol
LogP10.24
Rot. Bonds1

About 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)

2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+) (PubChem CID 173086088) has the molecular formula C34H48SiZr and a molecular weight of 576.07 g/mol. Its IUPAC name is 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+).

Molecular Properties

Compound Name2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)
PubChem CID173086088
Molecular FormulaC34H48SiZr
Molecular Weight576.07 g/mol
Exact Mass574.26
IUPAC Name2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C
InChIInChI=1S/C21H25.C10H17Si.C3H6.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;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;/h7-13H,1-6H3;7-8H,1-5H3;1-2H3;/q2*-1;;+2
InChIKeyMHLDCQMEUCHLHN-UHFFFAOYSA-N
XLogP10.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.07
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)?
The IUPAC name of 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+) (CID 173086088) is 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+).
What is the SMILES notation for 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)?
The canonical SMILES for 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+) is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)=[Zr+2].CC1=[C-]C(C)C=C1[Si](C)(C)C.
What is the InChIKey of 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)?
The InChIKey is MHLDCQMEUCHLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C10H17Si.C3H6.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;1-8-6-9(2)10(7-8)11(3,4)5;1-3-2;/h7-13H,1-6H3;7-8H,1-5H3;1-2H3;/q2*-1;;+2.
What are the key properties of 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+)?
2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+) has a molecular weight of 576.07 g/mol, XLogP of 10.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;propan-2-ylidenezirconium(2+) is sourced from PubChem (CID 173086088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).