benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide

C40H42Zr — CID 140525343

IUPACbenzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide
SMILESCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17.C13H10.C10H15.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;/h5,7-8H,9H2,1-4H3;1-10H;6-8H,1-4H3;/q-1;;-1;+2
InChIKeyHLSCPHIZHASLCL-UHFFFAOYSA-N
MW614.00 g/mol
LogP10.06
Rot. Bonds2

About benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide

benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide (PubChem CID 140525343) has the molecular formula C40H42Zr and a molecular weight of 614.00 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide
PubChem CID140525343
Molecular FormulaC40H42Zr
Molecular Weight614.00 g/mol
Exact Mass612.23
IUPAC Namebenzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide
SMILESCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17.C13H10.C10H15.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;/h5,7-8H,9H2,1-4H3;1-10H;6-8H,1-4H3;/q-1;;-1;+2
InChIKeyHLSCPHIZHASLCL-UHFFFAOYSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.00
LogP ≤ 510.06
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+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide?
The IUPAC name of benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide (CID 140525343) is benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide.
What is the SMILES notation for benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide?
The canonical SMILES for benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide is CC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1C)-c1cc(C)c(C)cc1C2.[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide?
The InChIKey is HLSCPHIZHASLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17.C13H10.C10H15.Zr/c1-10-5-14-9-15-6-11(2)13(4)8-17(15)16(14)7-12(10)3;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;/h5,7-8H,9H2,1-4H3;1-10H;6-8H,1-4H3;/q-1;;-1;+2.
What are the key properties of benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide?
benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide has a molecular weight of 614.00 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide is sourced from PubChem (CID 140525343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).