bis(tert-butylbenzene);imino(oxo)zirconium

C20H27NOZr-2 — CID 175344733

IUPACbis(tert-butylbenzene);imino(oxo)zirconium
SMILESCC(C)(C)c1[c-]cccc1.CC(C)(C)c1[c-]cccc1.N=[Zr]=O
InChIInChI=1S/2C10H13.HN.O.Zr/c2*1-10(2,3)9-7-5-4-6-8-9;;;/h2*4-7H,1-3H3;1H;;/q2*-1;;;
InChIKeyCBPQMOGYWVMWCL-UHFFFAOYSA-N
MW388.67 g/mol
LogP5.75
Rot. Bonds

About bis(tert-butylbenzene);imino(oxo)zirconium

bis(tert-butylbenzene);imino(oxo)zirconium (PubChem CID 175344733) has the molecular formula C20H27NOZr-2 and a molecular weight of 388.67 g/mol. Its IUPAC name is bis(tert-butylbenzene);imino(oxo)zirconium.

Molecular Properties

Compound Namebis(tert-butylbenzene);imino(oxo)zirconium
PubChem CID175344733
Molecular FormulaC20H27NOZr-2
Molecular Weight388.67 g/mol
Exact Mass387.12
IUPAC Namebis(tert-butylbenzene);imino(oxo)zirconium
SMILESCC(C)(C)c1[c-]cccc1.CC(C)(C)c1[c-]cccc1.N=[Zr]=O
InChIInChI=1S/2C10H13.HN.O.Zr/c2*1-10(2,3)9-7-5-4-6-8-9;;;/h2*4-7H,1-3H3;1H;;/q2*-1;;;
InChIKeyCBPQMOGYWVMWCL-UHFFFAOYSA-N
XLogP5.75
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(tert-butylbenzene);imino(oxo)zirconium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);imino(oxo)zirconium?
The IUPAC name of bis(tert-butylbenzene);imino(oxo)zirconium (CID 175344733) is bis(tert-butylbenzene);imino(oxo)zirconium.
What is the SMILES notation for bis(tert-butylbenzene);imino(oxo)zirconium?
The canonical SMILES for bis(tert-butylbenzene);imino(oxo)zirconium is CC(C)(C)c1[c-]cccc1.CC(C)(C)c1[c-]cccc1.N=[Zr]=O.
What is the InChIKey of bis(tert-butylbenzene);imino(oxo)zirconium?
The InChIKey is CBPQMOGYWVMWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13.HN.O.Zr/c2*1-10(2,3)9-7-5-4-6-8-9;;;/h2*4-7H,1-3H3;1H;;/q2*-1;;;.
What are the key properties of bis(tert-butylbenzene);imino(oxo)zirconium?
bis(tert-butylbenzene);imino(oxo)zirconium has a molecular weight of 388.67 g/mol, XLogP of 5.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);imino(oxo)zirconium is sourced from PubChem (CID 175344733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).