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

C34H43Zr- — CID 173346376

IUPACcyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide
SMILESCCC1(C(C)(C)C)[C-]=C2C=c3cc(C(C)(C)C)ccc3=C2C=C1C1=CC=CC1.[Zr]=C1CCCCC1
InChIInChI=1S/C28H33.C6H10.Zr/c1-8-28(27(5,6)7)18-21-15-20-16-22(26(2,3)4)13-14-23(20)24(21)17-25(28)19-11-9-10-12-19;1-2-4-6-5-3-1;/h9-11,13-17H,8,12H2,1-7H3;1-5H2;/q-1;;
InChIKeyNJLFRECIRVNWGP-UHFFFAOYSA-N
MW542.94 g/mol
LogP7.60
Rot. Bonds2

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

cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide (PubChem CID 173346376) has the molecular formula C34H43Zr- and a molecular weight of 542.94 g/mol. Its IUPAC name is cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide.

Molecular Properties

Compound Namecyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide
PubChem CID173346376
Molecular FormulaC34H43Zr-
Molecular Weight542.94 g/mol
Exact Mass541.24
IUPAC Namecyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide
SMILESCCC1(C(C)(C)C)[C-]=C2C=c3cc(C(C)(C)C)ccc3=C2C=C1C1=CC=CC1.[Zr]=C1CCCCC1
InChIInChI=1S/C28H33.C6H10.Zr/c1-8-28(27(5,6)7)18-21-15-20-16-22(26(2,3)4)13-14-23(20)24(21)17-25(28)19-11-9-10-12-19;1-2-4-6-5-3-1;/h9-11,13-17H,8,12H2,1-7H3;1-5H2;/q-1;;
InChIKeyNJLFRECIRVNWGP-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.94
LogP ≤ 57.60
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 cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide?
The IUPAC name of cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide (CID 173346376) is cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide.
What is the SMILES notation for cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide?
The canonical SMILES for cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide is CCC1(C(C)(C)C)[C-]=C2C=c3cc(C(C)(C)C)ccc3=C2C=C1C1=CC=CC1.[Zr]=C1CCCCC1.
What is the InChIKey of cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide?
The InChIKey is NJLFRECIRVNWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33.C6H10.Zr/c1-8-28(27(5,6)7)18-21-15-20-16-22(26(2,3)4)13-14-23(20)24(21)17-25(28)19-11-9-10-12-19;1-2-4-6-5-3-1;/h9-11,13-17H,8,12H2,1-7H3;1-5H2;/q-1;;.
What are the key properties of cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide?
cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide has a molecular weight of 542.94 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium;2,7-ditert-butyl-3-cyclopenta-1,3-dien-1-yl-2-ethyl-1H-fluoren-1-ide is sourced from PubChem (CID 173346376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).