cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide

C35H30Zr — CID 173203085

IUPACcyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide
SMILES[C-]1=CC=CC1.[Zr+2]=C1CCCC1.[c-]1cc(-c2ccccc2)cc2c1Cc1ccc(-c3ccccc3)cc1-2
InChIInChI=1S/C25H17.C5H8.C5H5.Zr/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;2*1-2-4-5-3-1;/h1-13,16-17H,15H2;1-4H2;1-3H,4H2;/q-1;;-1;+2
InChIKeyRNVNCTSCZNAXDZ-UHFFFAOYSA-N
MW541.85 g/mol
LogP8.98
Rot. Bonds2

About cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide

cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide (PubChem CID 173203085) has the molecular formula C35H30Zr and a molecular weight of 541.85 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide
PubChem CID173203085
Molecular FormulaC35H30Zr
Molecular Weight541.85 g/mol
Exact Mass540.14
IUPAC Namecyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide
SMILES[C-]1=CC=CC1.[Zr+2]=C1CCCC1.[c-]1cc(-c2ccccc2)cc2c1Cc1ccc(-c3ccccc3)cc1-2
InChIInChI=1S/C25H17.C5H8.C5H5.Zr/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;2*1-2-4-5-3-1;/h1-13,16-17H,15H2;1-4H2;1-3H,4H2;/q-1;;-1;+2
InChIKeyRNVNCTSCZNAXDZ-UHFFFAOYSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.85
LogP ≤ 58.98
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 cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide?
The IUPAC name of cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide (CID 173203085) is cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide?
The canonical SMILES for cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide is [C-]1=CC=CC1.[Zr+2]=C1CCCC1.[c-]1cc(-c2ccccc2)cc2c1Cc1ccc(-c3ccccc3)cc1-2.
What is the InChIKey of cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide?
The InChIKey is RNVNCTSCZNAXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17.C5H8.C5H5.Zr/c1-3-7-18(8-4-1)20-11-13-22-15-23-14-12-21(17-25(23)24(22)16-20)19-9-5-2-6-10-19;2*1-2-4-5-3-1;/h1-13,16-17H,15H2;1-4H2;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide?
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide has a molecular weight of 541.85 g/mol, XLogP of 8.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide is sourced from PubChem (CID 173203085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).