benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide

C41H43Zr- — CID 173229691

IUPACbenzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide
SMILESCCc1cc2c([cH-]c3cc(C(C)(C)C)ccc32)c(C2=CC=CC2)c1C(C)(C)C.[Zr]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33.C13H10.Zr/c1-8-18-16-23-22-14-13-21(27(2,3)4)15-20(22)17-24(23)25(19-11-9-10-12-19)26(18)28(5,6)7;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h9-11,13-17H,8,12H2,1-7H3;1-10H;/q-1;;
InChIKeyYDDUUXLYQKIULI-UHFFFAOYSA-N
MW627.02 g/mol
LogP11.01
Rot. Bonds4

About benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide

benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide (PubChem CID 173229691) has the molecular formula C41H43Zr- and a molecular weight of 627.02 g/mol. Its IUPAC name is benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide.

Molecular Properties

Compound Namebenzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide
PubChem CID173229691
Molecular FormulaC41H43Zr-
Molecular Weight627.02 g/mol
Exact Mass625.24
IUPAC Namebenzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide
SMILESCCc1cc2c([cH-]c3cc(C(C)(C)C)ccc32)c(C2=CC=CC2)c1C(C)(C)C.[Zr]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33.C13H10.Zr/c1-8-18-16-23-22-14-13-21(27(2,3)4)15-20(22)17-24(23)25(19-11-9-10-12-19)26(18)28(5,6)7;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h9-11,13-17H,8,12H2,1-7H3;1-10H;/q-1;;
InChIKeyYDDUUXLYQKIULI-UHFFFAOYSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.02
LogP ≤ 511.01
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 benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide?
The IUPAC name of benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide (CID 173229691) is benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide.
What is the SMILES notation for benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide?
The canonical SMILES for benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide is CCc1cc2c([cH-]c3cc(C(C)(C)C)ccc32)c(C2=CC=CC2)c1C(C)(C)C.[Zr]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide?
The InChIKey is YDDUUXLYQKIULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33.C13H10.Zr/c1-8-18-16-23-22-14-13-21(27(2,3)4)15-20(22)17-24(23)25(19-11-9-10-12-19)26(18)28(5,6)7;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h9-11,13-17H,8,12H2,1-7H3;1-10H;/q-1;;.
What are the key properties of benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide?
benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide has a molecular weight of 627.02 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium;2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-ethyl-9H-fluoren-9-ide is sourced from PubChem (CID 173229691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).