hydroxy-tri(propan-2-yl)silane;phenol;zirconium

C27H40O4SiZr — CID 140942351

IUPAChydroxy-tri(propan-2-yl)silane;phenol;zirconium
SMILESCC(C)[Si](O)(C(C)C)C(C)C.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[Zr]
InChIInChI=1S/C9H22OSi.3C6H6O.Zr/c1-7(2)11(10,8(3)4)9(5)6;3*7-6-4-2-1-3-5-6;/h7-10H,1-6H3;3*1-5,7H;
InChIKeyQJCUECKZHQXFFM-UHFFFAOYSA-N
MW547.92 g/mol
LogP7.33
Rot. Bonds3

About hydroxy-tri(propan-2-yl)silane;phenol;zirconium

hydroxy-tri(propan-2-yl)silane;phenol;zirconium (PubChem CID 140942351) has the molecular formula C27H40O4SiZr and a molecular weight of 547.92 g/mol. Its IUPAC name is hydroxy-tri(propan-2-yl)silane;phenol;zirconium.

Molecular Properties

Compound Namehydroxy-tri(propan-2-yl)silane;phenol;zirconium
PubChem CID140942351
Molecular FormulaC27H40O4SiZr
Molecular Weight547.92 g/mol
Exact Mass546.17
IUPAC Namehydroxy-tri(propan-2-yl)silane;phenol;zirconium
SMILESCC(C)[Si](O)(C(C)C)C(C)C.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[Zr]
InChIInChI=1S/C9H22OSi.3C6H6O.Zr/c1-7(2)11(10,8(3)4)9(5)6;3*7-6-4-2-1-3-5-6;/h7-10H,1-6H3;3*1-5,7H;
InChIKeyQJCUECKZHQXFFM-UHFFFAOYSA-N
XLogP7.33
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.92
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenol;propan-2-ylphosphane
CID 142173645
ethane;phenol
CID 161156308
phenol;phosphane;zirconium
CID 162496766
bis(hydroxy-tris(2-methylpropyl)silane);phenol;titanium
CID 140942564
2-methylpropan-1-ol;phenol
CID 158335156
phenol;bis(yttrium)
CID 59089942
phenol;phosphane
CID 159689182
molybdenum;phenol
CID 154246724
argon;phenol
CID 159678450
CID 67496590
CID 67496590
phenol;tantalum
CID 19915613
neodymium;phenol
CID 154361260

Frequently Asked Questions

What is the IUPAC name of hydroxy-tri(propan-2-yl)silane;phenol;zirconium?
The IUPAC name of hydroxy-tri(propan-2-yl)silane;phenol;zirconium (CID 140942351) is hydroxy-tri(propan-2-yl)silane;phenol;zirconium.
What is the SMILES notation for hydroxy-tri(propan-2-yl)silane;phenol;zirconium?
The canonical SMILES for hydroxy-tri(propan-2-yl)silane;phenol;zirconium is CC(C)[Si](O)(C(C)C)C(C)C.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[Zr].
What is the InChIKey of hydroxy-tri(propan-2-yl)silane;phenol;zirconium?
The InChIKey is QJCUECKZHQXFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22OSi.3C6H6O.Zr/c1-7(2)11(10,8(3)4)9(5)6;3*7-6-4-2-1-3-5-6;/h7-10H,1-6H3;3*1-5,7H;.
What are the key properties of hydroxy-tri(propan-2-yl)silane;phenol;zirconium?
hydroxy-tri(propan-2-yl)silane;phenol;zirconium has a molecular weight of 547.92 g/mol, XLogP of 7.33, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-tri(propan-2-yl)silane;phenol;zirconium is sourced from PubChem (CID 140942351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).