CID 134902776

C22H22OZr — CID 134902776

IUPAC—
SMILES[CH2-]C1COC/C1=[C-]\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C12H12O.2C5H5.Zr/c1-10-8-13-9-12(10)7-11-5-3-2-4-6-11;2*1-2-4-5-3-1;/h2-6,10H,1,8-9H2;2*1-5H;/q-2;;;+2
InChIKeyJOFRPFJRIJVWTF-UHFFFAOYSA-N
MW393.64 g/mol
LogP4.29
Rot. Bonds1

About CID 134902776

CID 134902776 (PubChem CID 134902776) has the molecular formula C22H22OZr and a molecular weight of 393.64 g/mol.

Molecular Properties

Compound NameCID 134902776
PubChem CID134902776
Molecular FormulaC22H22OZr
Molecular Weight393.64 g/mol
Exact Mass392.07
IUPAC Name—
SMILES[CH2-]C1COC/C1=[C-]\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C12H12O.2C5H5.Zr/c1-10-8-13-9-12(10)7-11-5-3-2-4-6-11;2*1-2-4-5-3-1;/h2-6,10H,1,8-9H2;2*1-5H;/q-2;;;+2
InChIKeyJOFRPFJRIJVWTF-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 54.29
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 CID 134902776?
The IUPAC name of CID 134902776 (CID 134902776) is not available.
What is the SMILES notation for CID 134902776?
The canonical SMILES for CID 134902776 is [CH2-]C1COC/C1=[C-]\c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 134902776?
The InChIKey is JOFRPFJRIJVWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O.2C5H5.Zr/c1-10-8-13-9-12(10)7-11-5-3-2-4-6-11;2*1-2-4-5-3-1;/h2-6,10H,1,8-9H2;2*1-5H;/q-2;;;+2.
What are the key properties of CID 134902776?
CID 134902776 has a molecular weight of 393.64 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134902776 is sourced from PubChem (CID 134902776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).