2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)

C27H28Zr — CID 175031329

IUPAC2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)
SMILESCCCCC1=CC[C-]=C1.[Zr+2].c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1
InChIInChI=1S/C18H15.C9H13.Zr/c1-2-6-13(7-3-1)18-16-10-4-8-14(16)12-15-9-5-11-17(15)18;1-2-3-6-9-7-4-5-8-9;/h1-4,6-8,10,12H,5,9,11H2;7-8H,2-4,6H2,1H3;/q2*-1;+2
InChIKeyZIDBIGUYFSXYJZ-UHFFFAOYSA-N
MW443.75 g/mol
LogP7.58
Rot. Bonds4

About 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)

2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+) (PubChem CID 175031329) has the molecular formula C27H28Zr and a molecular weight of 443.75 g/mol. Its IUPAC name is 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+).

Molecular Properties

Compound Name2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)
PubChem CID175031329
Molecular FormulaC27H28Zr
Molecular Weight443.75 g/mol
Exact Mass442.12
IUPAC Name2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)
SMILESCCCCC1=CC[C-]=C1.[Zr+2].c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1
InChIInChI=1S/C18H15.C9H13.Zr/c1-2-6-13(7-3-1)18-16-10-4-8-14(16)12-15-9-5-11-17(15)18;1-2-3-6-9-7-4-5-8-9;/h1-4,6-8,10,12H,5,9,11H2;7-8H,2-4,6H2,1H3;/q2*-1;+2
InChIKeyZIDBIGUYFSXYJZ-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.75
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+) with MolForge

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Related Compounds

bis(8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide);zirconium(2+)
CID 175031068
dimethylsilylidenezirconium;1H-inden-1-ide;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;chloride
CID 175728811
CID 175762465
CID 175762465
2-ethylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);4,5,6,7-tetrahydro-1H-inden-1-ide
CID 173282418
dichlorozirconium(2+);2-methyl-4-phenyl-1H-inden-1-ide;6-methyl-8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide
CID 162767498
CID 175761117
CID 175761117
4,9-diphenyl-2,3-dihydro-1H-cyclopenta[b]naphthalene
CID 91485242
lithium 6-methyl-8-naphthalen-1-yl-1,2,3,5-tetrahydro-s-indacen-5-ide
CID 165376734
11-butyl-1,2,3,4-tetrahydrochrysene
CID 625666
4-phenyl-3-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 178126130
butane;2-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(2+)
CID 173283221
4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
CID 10670225

Frequently Asked Questions

What is the IUPAC name of 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)?
The IUPAC name of 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+) (CID 175031329) is 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+).
What is the SMILES notation for 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)?
The canonical SMILES for 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+) is CCCCC1=CC[C-]=C1.[Zr+2].c1ccc(-c2c3c(cc4[cH-]ccc24)CCC3)cc1.
What is the InChIKey of 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)?
The InChIKey is ZIDBIGUYFSXYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15.C9H13.Zr/c1-2-6-13(7-3-1)18-16-10-4-8-14(16)12-15-9-5-11-17(15)18;1-2-3-6-9-7-4-5-8-9;/h1-4,6-8,10,12H,5,9,11H2;7-8H,2-4,6H2,1H3;/q2*-1;+2.
What are the key properties of 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+)?
2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+) has a molecular weight of 443.75 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclopenta-1,3-diene;8-phenyl-1,2,3,5-tetrahydro-s-indacen-5-ide;zirconium(2+) is sourced from PubChem (CID 175031329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).