aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane

C36H61AlN2O2 — CID 5249770

IUPACaluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane
SMILESCC(O)CC(C)[N-]c1c(C(C)C)cccc1C(C)C.CC(O)CC(C)[N-]c1c(C(C)C)cccc1C(C)C.[Al+3].[CH2-]C
InChIInChI=1S/2C17H28NO.C2H5.Al/c2*1-11(2)15-8-7-9-16(12(3)4)17(15)18-13(5)10-14(6)19;1-2;/h2*7-9,11-14,19H,10H2,1-6H3;1H2,2H3;/q3*-1;+3
InChIKeyKANFJUQXGDODEM-UHFFFAOYSA-N
MW580.88 g/mol
LogP10.66
Rot. Bonds12

About aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane

aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane (PubChem CID 5249770) has the molecular formula C36H61AlN2O2 and a molecular weight of 580.88 g/mol. Its IUPAC name is aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane.

Molecular Properties

Compound Namealuminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane
PubChem CID5249770
Molecular FormulaC36H61AlN2O2
Molecular Weight580.88 g/mol
Exact Mass580.45
IUPAC Namealuminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane
SMILESCC(O)CC(C)[N-]c1c(C(C)C)cccc1C(C)C.CC(O)CC(C)[N-]c1c(C(C)C)cccc1C(C)C.[Al+3].[CH2-]C
InChIInChI=1S/2C17H28NO.C2H5.Al/c2*1-11(2)15-8-7-9-16(12(3)4)17(15)18-13(5)10-14(6)19;1-2;/h2*7-9,11-14,19H,10H2,1-6H3;1H2,2H3;/q3*-1;+3
InChIKeyKANFJUQXGDODEM-UHFFFAOYSA-N
XLogP10.66
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.88
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

aluminum;carbanide;[2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide
CID 5249761
bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);nickel(2+)
CID 5246282
bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxy-4-phenylbutan-2-yl)azanide);nickel(2+)
CID 5246284
1-[2,6-di(propan-2-yl)phenoxy]propan-2-ol
CID 19774059
carbanide;[2,6-di(propan-2-yl)phenyl]-[3-[2,6-di(propan-2-yl)phenyl]azanidylpropyl]azanide;zirconium(4+)
CID 10864172
dichloroiron(1+);4-hydroxypentan-2-yl-(2,4,6-trimethylphenyl)azanide
CID 153290983
2,6-di(propan-2-yl)phenol;silver
CID 174803720
1,2-di(propan-2-yl)benzene;1-sulfanylethanol
CID 174932639
[2,6-di(propan-2-yl)phenyl]-trimethylsilylazanide;tin(2+);chloride
CID 122387275
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
[2,6-di(propan-2-yl)phenyl]iminotantalum
CID 10864957

Frequently Asked Questions

What is the IUPAC name of aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane?
The IUPAC name of aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane (CID 5249770) is aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane.
What is the SMILES notation for aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane?
The canonical SMILES for aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane is CC(O)CC(C)[N-]c1c(C(C)C)cccc1C(C)C.CC(O)CC(C)[N-]c1c(C(C)C)cccc1C(C)C.[Al+3].[CH2-]C.
What is the InChIKey of aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane?
The InChIKey is KANFJUQXGDODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28NO.C2H5.Al/c2*1-11(2)15-8-7-9-16(12(3)4)17(15)18-13(5)10-14(6)19;1-2;/h2*7-9,11-14,19H,10H2,1-6H3;1H2,2H3;/q3*-1;+3.
What are the key properties of aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane?
aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane has a molecular weight of 580.88 g/mol, XLogP of 10.66, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;bis([2,6-di(propan-2-yl)phenyl]-(4-hydroxypentan-2-yl)azanide);ethane is sourced from PubChem (CID 5249770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).