but-1-enylbenzene;bis(5H-inden-5-ide);zirconium

C28H24Zr-4 — CID 18503400

IUPACbut-1-enylbenzene;bis(5H-inden-5-ide);zirconium
SMILES[CH2-]C/[C-]=C/c1ccccc1.[Zr].c1cc2cc[cH-]cc-2c1.c1cc2cc[cH-]cc-2c1
InChIInChI=1S/C10H10.2C9H7.Zr/c1-2-3-7-10-8-5-4-6-9-10;2*1-2-5-9-7-3-6-8(9)4-1;/h4-9H,1-2H2;2*1-7H;/q-2;2*-1;
InChIKeyGUKXWEZWAXXECE-UHFFFAOYSA-N
MW451.72 g/mol
LogP7.75
Rot. Bonds2

About but-1-enylbenzene;bis(5H-inden-5-ide);zirconium

but-1-enylbenzene;bis(5H-inden-5-ide);zirconium (PubChem CID 18503400) has the molecular formula C28H24Zr-4 and a molecular weight of 451.72 g/mol. Its IUPAC name is but-1-enylbenzene;bis(5H-inden-5-ide);zirconium.

Molecular Properties

Compound Namebut-1-enylbenzene;bis(5H-inden-5-ide);zirconium
PubChem CID18503400
Molecular FormulaC28H24Zr-4
Molecular Weight451.72 g/mol
Exact Mass450.09
IUPAC Namebut-1-enylbenzene;bis(5H-inden-5-ide);zirconium
SMILES[CH2-]C/[C-]=C/c1ccccc1.[Zr].c1cc2cc[cH-]cc-2c1.c1cc2cc[cH-]cc-2c1
InChIInChI=1S/C10H10.2C9H7.Zr/c1-2-3-7-10-8-5-4-6-9-10;2*1-2-5-9-7-3-6-8(9)4-1;/h4-9H,1-2H2;2*1-7H;/q-2;2*-1;
InChIKeyGUKXWEZWAXXECE-UHFFFAOYSA-N
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.72
LogP ≤ 57.75
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 but-1-enylbenzene;bis(5H-inden-5-ide);zirconium?
The IUPAC name of but-1-enylbenzene;bis(5H-inden-5-ide);zirconium (CID 18503400) is but-1-enylbenzene;bis(5H-inden-5-ide);zirconium.
What is the SMILES notation for but-1-enylbenzene;bis(5H-inden-5-ide);zirconium?
The canonical SMILES for but-1-enylbenzene;bis(5H-inden-5-ide);zirconium is [CH2-]C/[C-]=C/c1ccccc1.[Zr].c1cc2cc[cH-]cc-2c1.c1cc2cc[cH-]cc-2c1.
What is the InChIKey of but-1-enylbenzene;bis(5H-inden-5-ide);zirconium?
The InChIKey is GUKXWEZWAXXECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.2C9H7.Zr/c1-2-3-7-10-8-5-4-6-9-10;2*1-2-5-9-7-3-6-8(9)4-1;/h4-9H,1-2H2;2*1-7H;/q-2;2*-1;.
What are the key properties of but-1-enylbenzene;bis(5H-inden-5-ide);zirconium?
but-1-enylbenzene;bis(5H-inden-5-ide);zirconium has a molecular weight of 451.72 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enylbenzene;bis(5H-inden-5-ide);zirconium is sourced from PubChem (CID 18503400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).