CID 11728497

C22H20Zr+2 — CID 11728497

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.2C5H5.Zr/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;/h2*1-5H;2*1-5H;/q2*-1;;;+4
InChIKeyOUDKWTONUPNYII-UHFFFAOYSA-N
MW375.63 g/mol
LogP5.01
Rot. Bonds

About CID 11728497

CID 11728497 (PubChem CID 11728497) has the molecular formula C22H20Zr+2 and a molecular weight of 375.63 g/mol.

Molecular Properties

Compound NameCID 11728497
PubChem CID11728497
Molecular FormulaC22H20Zr+2
Molecular Weight375.63 g/mol
Exact Mass374.06
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.2C5H5.Zr/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;/h2*1-5H;2*1-5H;/q2*-1;;;+4
InChIKeyOUDKWTONUPNYII-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.63
LogP ≤ 55.01
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 CID 11728497?
The IUPAC name of CID 11728497 (CID 11728497) is not available.
What is the SMILES notation for CID 11728497?
The canonical SMILES for CID 11728497 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+4].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of CID 11728497?
The InChIKey is OUDKWTONUPNYII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5.2C5H5.Zr/c2*1-2-4-6-5-3-1;2*1-2-4-5-3-1;/h2*1-5H;2*1-5H;/q2*-1;;;+4.
What are the key properties of CID 11728497?
CID 11728497 has a molecular weight of 375.63 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11728497 is sourced from PubChem (CID 11728497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).