CID 173320783

C15H33AlB3Cl7N3O3 — CID 173320783

IUPAC—
SMILESCC(Cl)(Cl)Cl.CCC(C)[O-].CCC(C)[O-].CCC(C)[O-].ClC(Cl)(Cl)Cl.[Al+3].[B]1N[B]N[B]N1
InChIInChI=1S/3C4H9O.C2H3Cl3.CCl4.Al.B3H3N3/c3*1-3-4(2)5;1-2(3,4)5;2-1(3,4)5;;1-4-2-6-3-5-1/h3*4H,3H2,1-2H3;1H3;;;4-6H/q3*-1;;;+3;
InChIKeyNAUPQSFPDLWVDY-UHFFFAOYSA-N
MW611.04 g/mol
LogP2.36
Rot. Bonds3

About CID 173320783

CID 173320783 (PubChem CID 173320783) has the molecular formula C15H33AlB3Cl7N3O3 and a molecular weight of 611.04 g/mol.

Molecular Properties

Compound NameCID 173320783
PubChem CID173320783
Molecular FormulaC15H33AlB3Cl7N3O3
Molecular Weight611.04 g/mol
Exact Mass608.04
IUPAC Name—
SMILESCC(Cl)(Cl)Cl.CCC(C)[O-].CCC(C)[O-].CCC(C)[O-].ClC(Cl)(Cl)Cl.[Al+3].[B]1N[B]N[B]N1
InChIInChI=1S/3C4H9O.C2H3Cl3.CCl4.Al.B3H3N3/c3*1-3-4(2)5;1-2(3,4)5;2-1(3,4)5;;1-4-2-6-3-5-1/h3*4H,3H2,1-2H3;1H3;;;4-6H/q3*-1;;;+3;
InChIKeyNAUPQSFPDLWVDY-UHFFFAOYSA-N
XLogP2.36
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.04
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trilithium;tris(butan-2-olate)
CID 162372928
pentakis(1,1,1-trichlorobutan-2-olate);vanadium
CID 19912798
butane;tetrachloromethane
CID 175704167
aluminum;lanthanum(3+);nonakis(propan-2-olate);rhodium(3+)
CID 174646217
2-methylpentane-2,4-diolate
CID 12685362
2,2-dimethylbutane;2,3-dimethylbutane;3-methylpentane
CID 159848949
ethyl-methyl-bis[(2-methylpropan-2-yl)oxy]phosphanium
CID 23418603
4-chloro-4-ethyl-3,3,5-trimethylheptane
CID 88777678
aluminum;hexane;tris(propan-2-olate)
CID 173368889
ethanol;tetrachloromethane
CID 23446399
3,3-dimethylbutan-2-olate
CID 59342742
3,3-dichlorobutan-2-yl ethyl carbonate
CID 71338645

Frequently Asked Questions

What is the IUPAC name of CID 173320783?
The IUPAC name of CID 173320783 (CID 173320783) is not available.
What is the SMILES notation for CID 173320783?
The canonical SMILES for CID 173320783 is CC(Cl)(Cl)Cl.CCC(C)[O-].CCC(C)[O-].CCC(C)[O-].ClC(Cl)(Cl)Cl.[Al+3].[B]1N[B]N[B]N1.
What is the InChIKey of CID 173320783?
The InChIKey is NAUPQSFPDLWVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H9O.C2H3Cl3.CCl4.Al.B3H3N3/c3*1-3-4(2)5;1-2(3,4)5;2-1(3,4)5;;1-4-2-6-3-5-1/h3*4H,3H2,1-2H3;1H3;;;4-6H/q3*-1;;;+3;.
What are the key properties of CID 173320783?
CID 173320783 has a molecular weight of 611.04 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173320783 is sourced from PubChem (CID 173320783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).