2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide

C24H28Zr — CID 173282418

IUPAC2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide
SMILESCC(=[Zr+2])c1ccccc1.CCC1=CC[C-]=C1.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.C8H8.C7H9.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6-7;/h3,6-7H,1-2,4-5H2;3-7H,1H3;5-6H,2-3H2,1H3;/q-1;;-1;+2
InChIKeyLNDORFBIMDIVDR-UHFFFAOYSA-N
MW407.71 g/mol
LogP6.14
Rot. Bonds2

About 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide

2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide (PubChem CID 173282418) has the molecular formula C24H28Zr and a molecular weight of 407.71 g/mol. Its IUPAC name is 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide.

Molecular Properties

Compound Name2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide
PubChem CID173282418
Molecular FormulaC24H28Zr
Molecular Weight407.71 g/mol
Exact Mass406.12
IUPAC Name2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide
SMILESCC(=[Zr+2])c1ccccc1.CCC1=CC[C-]=C1.c1cc2c([cH-]1)CCCC2
InChIInChI=1S/C9H11.C8H8.C7H9.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6-7;/h3,6-7H,1-2,4-5H2;3-7H,1H3;5-6H,2-3H2,1H3;/q-1;;-1;+2
InChIKeyLNDORFBIMDIVDR-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 56.14
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 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide?
The IUPAC name of 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide (CID 173282418) is 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide.
What is the SMILES notation for 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide?
The canonical SMILES for 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide is CC(=[Zr+2])c1ccccc1.CCC1=CC[C-]=C1.c1cc2c([cH-]1)CCCC2.
What is the InChIKey of 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide?
The InChIKey is LNDORFBIMDIVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11.C8H8.C7H9.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6-7;/h3,6-7H,1-2,4-5H2;3-7H,1H3;5-6H,2-3H2,1H3;/q-1;;-1;+2.
What are the key properties of 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide?
2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide has a molecular weight of 407.71 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide is sourced from PubChem (CID 173282418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).