hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol

C33H47HfO-3 — CID 18688482

IUPAChafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol
SMILESCCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Hf]
InChIInChI=1S/3C10H13.C3H8O.Hf/c3*1-10(2,3)9-7-5-4-6-8-9;1-2-3-4;/h3*4-8H,1H2,2-3H3;4H,2-3H2,1H3;/q3*-1;;
InChIKeyZRENWPUGBQQGTM-UHFFFAOYSA-N
MW638.23 g/mol
LogP8.78
Rot. Bonds4

About hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol

hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol (PubChem CID 18688482) has the molecular formula C33H47HfO-3 and a molecular weight of 638.23 g/mol. Its IUPAC name is hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol.

Molecular Properties

Compound Namehafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol
PubChem CID18688482
Molecular FormulaC33H47HfO-3
Molecular Weight638.23 g/mol
Exact Mass639.31
IUPAC Namehafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol
SMILESCCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Hf]
InChIInChI=1S/3C10H13.C3H8O.Hf/c3*1-10(2,3)9-7-5-4-6-8-9;1-2-3-4;/h3*4-8H,1H2,2-3H3;4H,2-3H2,1H3;/q3*-1;;
InChIKeyZRENWPUGBQQGTM-UHFFFAOYSA-N
XLogP8.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.23
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 23229972
tert-butylbenzene;hexane
CID 175254424
tert-butyl-methyl-diphenyl-λ4-sulfane;propan-1-ol
CID 144969977
benzene;ethane;propan-1-ol
CID 91328540
heptakis([diphenyl(propoxy)methyl]benzene);2-trityloxyethanol
CID 159570808
ethene;propan-1-ol;toluene
CID 20565327
(3R)-3-amino-3-phenylbutan-1-ol
CID 96656008

Frequently Asked Questions

What is the IUPAC name of hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol?
The IUPAC name of hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol (CID 18688482) is hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol.
What is the SMILES notation for hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol?
The canonical SMILES for hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol is CCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Hf].
What is the InChIKey of hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol?
The InChIKey is ZRENWPUGBQQGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H13.C3H8O.Hf/c3*1-10(2,3)9-7-5-4-6-8-9;1-2-3-4;/h3*4-8H,1H2,2-3H3;4H,2-3H2,1H3;/q3*-1;;.
What are the key properties of hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol?
hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol has a molecular weight of 638.23 g/mol, XLogP of 8.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium;tris(2-methanidylpropan-2-ylbenzene);propan-1-ol is sourced from PubChem (CID 18688482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).