benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride

C46H53Cl2SiZr- — CID 175715989

IUPACbenzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride
SMILESC=C(C[c-]1cccc1-c1c(C(C)(C)C)ccc2c1Cc1cc(C(C)(C)C)ccc1-2)C[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43Si.C13H10.2ClH.Zr/c1-22(21-34(8,9)10)18-23-12-11-13-27(23)31-29-20-24-19-25(32(2,3)4)14-15-26(24)28(29)16-17-30(31)33(5,6)7;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h11-17,19H,1,18,20-21H2,2-10H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyGNDRUMDLPKWKNZ-UHFFFAOYSA-L
MW796.15 g/mol
LogP6.49
Rot. Bonds7

About benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride

benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride (PubChem CID 175715989) has the molecular formula C46H53Cl2SiZr- and a molecular weight of 796.15 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride
PubChem CID175715989
Molecular FormulaC46H53Cl2SiZr-
Molecular Weight796.15 g/mol
Exact Mass793.23
IUPAC Namebenzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride
SMILESC=C(C[c-]1cccc1-c1c(C(C)(C)C)ccc2c1Cc1cc(C(C)(C)C)ccc1-2)C[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H43Si.C13H10.2ClH.Zr/c1-22(21-34(8,9)10)18-23-12-11-13-27(23)31-29-20-24-19-25(32(2,3)4)14-15-26(24)28(29)16-17-30(31)33(5,6)7;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h11-17,19H,1,18,20-21H2,2-10H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyGNDRUMDLPKWKNZ-UHFFFAOYSA-L
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.15
LogP ≤ 56.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride (CID 175715989) is benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride is C=C(C[c-]1cccc1-c1c(C(C)(C)C)ccc2c1Cc1cc(C(C)(C)C)ccc1-2)C[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride?
The InChIKey is GNDRUMDLPKWKNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H43Si.C13H10.2ClH.Zr/c1-22(21-34(8,9)10)18-23-12-11-13-27(23)31-29-20-24-19-25(32(2,3)4)14-15-26(24)28(29)16-17-30(31)33(5,6)7;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h11-17,19H,1,18,20-21H2,2-10H3;1-10H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride?
benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride has a molecular weight of 796.15 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride is sourced from PubChem (CID 175715989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).