cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride

C40H48Cl2SiZr-4 — CID 173157170

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1c[c-]ccc1.Cc1c[c-]ccc1.Cl.Cl.[C-]1=CC=CC1.[SiH2]=[Zr]
InChIInChI=1S/C21H25.2C7H7.C5H5.2ClH.H2Si.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;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*2-3,5-6H,1H3;1-3H,4H2;2*1H;1H2;/q4*-1;;;;
InChIKeyPTVITBAONQTSHP-UHFFFAOYSA-N
MW719.04 g/mol
LogP10.47
Rot. Bonds

About cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride

cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride (PubChem CID 173157170) has the molecular formula C40H48Cl2SiZr-4 and a molecular weight of 719.04 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride
PubChem CID173157170
Molecular FormulaC40H48Cl2SiZr-4
Molecular Weight719.04 g/mol
Exact Mass716.20
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1c[c-]ccc1.Cc1c[c-]ccc1.Cl.Cl.[C-]1=CC=CC1.[SiH2]=[Zr]
InChIInChI=1S/C21H25.2C7H7.C5H5.2ClH.H2Si.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;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*2-3,5-6H,1H3;1-3H,4H2;2*1H;1H2;/q4*-1;;;;
InChIKeyPTVITBAONQTSHP-UHFFFAOYSA-N
XLogP10.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.04
LogP ≤ 510.47
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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Related Compounds

bis(tert-butylbenzene);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87161351
benzene;2-tert-butyl-1,9-dihydrofluoren-1-ide;cyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
CID 173237892
chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride
CID 87102057
bis(cyclopenta-1,3-diene);bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dimethylsilylidenetitanium(2+));dichloride
CID 22599253
CID 87774976
CID 87774976
CID 173020337
CID 173020337
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87101614
[(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87101599
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
bis(cyclopenta-1,3-diene);methylbenzene;titanium(4+)
CID 174442197
carbanide;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-ethylcyclopenta-1,3-diene;silylidenezirconium;dihydrochloride
CID 173245989
benzene;cyclopenta-1,3-diene;2-methoxy-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride
CID 173272032

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride (CID 173157170) is cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1c[c-]ccc1.Cc1c[c-]ccc1.Cl.Cl.[C-]1=CC=CC1.[SiH2]=[Zr].
What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride?
The InChIKey is PTVITBAONQTSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.2C7H7.C5H5.2ClH.H2Si.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;2*1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;2*2-3,5-6H,1H3;1-3H,4H2;2*1H;1H2;/q4*-1;;;;.
What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride?
cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride has a molecular weight of 719.04 g/mol, XLogP of 10.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylbenzene;silylidenezirconium;dihydrochloride is sourced from PubChem (CID 173157170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).