benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide

C35H34Zr-4 — CID 173283921

IUPACbenzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide
SMILESCCC1=CC[C-]=C1.[CH3-].[CH3-].[Zr]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C7H9.2CH3.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h1-9H;1-10H;5-6H,2-3H2,1H3;2*1H3;/q-1;;3*-1;
InChIKeyDJHJRDRHAZLAST-UHFFFAOYSA-N
MW545.88 g/mol
LogP9.50
Rot. Bonds3

About benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide

benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide (PubChem CID 173283921) has the molecular formula C35H34Zr-4 and a molecular weight of 545.88 g/mol. Its IUPAC name is benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide.

Molecular Properties

Compound Namebenzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide
PubChem CID173283921
Molecular FormulaC35H34Zr-4
Molecular Weight545.88 g/mol
Exact Mass544.17
IUPAC Namebenzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide
SMILESCCC1=CC[C-]=C1.[CH3-].[CH3-].[Zr]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C13H10.C7H9.2CH3.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h1-9H;1-10H;5-6H,2-3H2,1H3;2*1H3;/q-1;;3*-1;
InChIKeyDJHJRDRHAZLAST-UHFFFAOYSA-N
XLogP9.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.88
LogP ≤ 59.50
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;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide?
The IUPAC name of benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide (CID 173283921) is benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide.
What is the SMILES notation for benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide?
The canonical SMILES for benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide is CCC1=CC[C-]=C1.[CH3-].[CH3-].[Zr]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide?
The InChIKey is DJHJRDRHAZLAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C13H10.C7H9.2CH3.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h1-9H;1-10H;5-6H,2-3H2,1H3;2*1H3;/q-1;;3*-1;.
What are the key properties of benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide?
benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide has a molecular weight of 545.88 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium;carbanide;2-ethylcyclopenta-1,3-diene;9H-fluoren-9-ide is sourced from PubChem (CID 173283921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).