cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)

C20H13NZr — CID 87867778

IUPACcyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)
SMILES[C-]1=CC=CC1.[Zr+2].[c-]1cccc2c1C1=c3ccccc3=CC1=N2
InChIInChI=1S/C15H8N.C5H5.Zr/c1-2-6-11-10(5-1)9-14-15(11)12-7-3-4-8-13(12)16-14;1-2-4-5-3-1;/h1-6,8-9H;1-3H,4H2;/q2*-1;+2
InChIKeyCWAODDHCWMHBMA-UHFFFAOYSA-N
MW358.56 g/mol
LogP2.87
Rot. Bonds

About cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)

cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+) (PubChem CID 87867778) has the molecular formula C20H13NZr and a molecular weight of 358.56 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)
PubChem CID87867778
Molecular FormulaC20H13NZr
Molecular Weight358.56 g/mol
Exact Mass357.01
IUPAC Namecyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)
SMILES[C-]1=CC=CC1.[Zr+2].[c-]1cccc2c1C1=c3ccccc3=CC1=N2
InChIInChI=1S/C15H8N.C5H5.Zr/c1-2-6-11-10(5-1)9-14-15(11)12-7-3-4-8-13(12)16-14;1-2-4-5-3-1;/h1-6,8-9H;1-3H,4H2;/q2*-1;+2
InChIKeyCWAODDHCWMHBMA-UHFFFAOYSA-N
XLogP2.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)?
The IUPAC name of cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+) (CID 87867778) is cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+) is [C-]1=CC=CC1.[Zr+2].[c-]1cccc2c1C1=c3ccccc3=CC1=N2.
What is the InChIKey of cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)?
The InChIKey is CWAODDHCWMHBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N.C5H5.Zr/c1-2-6-11-10(5-1)9-14-15(11)12-7-3-4-8-13(12)16-14;1-2-4-5-3-1;/h1-6,8-9H;1-3H,4H2;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+)?
cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+) has a molecular weight of 358.56 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1H-indeno[2,1-b]indol-1-ide;zirconium(2+) is sourced from PubChem (CID 87867778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).