boric acid;dodecakis(N,N-diethylaniline)

C120H192B4N12O12 — CID 172757601

IUPACboric acid;dodecakis(N,N-diethylaniline)
SMILESCCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.OB(O)O.OB(O)O.OB(O)O.OB(O)O
InChIInChI=1S/12C10H15N.4BH3O3/c12*1-3-11(4-2)10-8-6-5-7-9-10;4*2-1(3)4/h12*5-9H,3-4H2,1-2H3;4*2-4H
InChIKeyLFYQXZKQYMWGKK-UHFFFAOYSA-N
MW2038.18 g/mol
LogP22.19
Rot. Bonds36

About boric acid;dodecakis(N,N-diethylaniline)

boric acid;dodecakis(N,N-diethylaniline) (PubChem CID 172757601) has the molecular formula C120H192B4N12O12 and a molecular weight of 2038.18 g/mol. Its IUPAC name is boric acid;dodecakis(N,N-diethylaniline).

Molecular Properties

Compound Nameboric acid;dodecakis(N,N-diethylaniline)
PubChem CID172757601
Molecular FormulaC120H192B4N12O12
Molecular Weight2038.18 g/mol
Exact Mass2037.52
IUPAC Nameboric acid;dodecakis(N,N-diethylaniline)
SMILESCCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.OB(O)O.OB(O)O.OB(O)O.OB(O)O
InChIInChI=1S/12C10H15N.4BH3O3/c12*1-3-11(4-2)10-8-6-5-7-9-10;4*2-1(3)4/h12*5-9H,3-4H2,1-2H3;4*2-4H
InChIKeyLFYQXZKQYMWGKK-UHFFFAOYSA-N
XLogP22.19
TPSA281.64 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002038.18
LogP ≤ 522.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

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CID 7061
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CID 70262837
N-ethyl-N-(2-iodoethyl)aniline
CID 23460336
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
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CID 4999017
CID 21439516
CID 21439516

Frequently Asked Questions

What is the IUPAC name of boric acid;dodecakis(N,N-diethylaniline)?
The IUPAC name of boric acid;dodecakis(N,N-diethylaniline) (CID 172757601) is boric acid;dodecakis(N,N-diethylaniline).
What is the SMILES notation for boric acid;dodecakis(N,N-diethylaniline)?
The canonical SMILES for boric acid;dodecakis(N,N-diethylaniline) is CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.CCN(CC)c1ccccc1.OB(O)O.OB(O)O.OB(O)O.OB(O)O.
What is the InChIKey of boric acid;dodecakis(N,N-diethylaniline)?
The InChIKey is LFYQXZKQYMWGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/12C10H15N.4BH3O3/c12*1-3-11(4-2)10-8-6-5-7-9-10;4*2-1(3)4/h12*5-9H,3-4H2,1-2H3;4*2-4H.
What are the key properties of boric acid;dodecakis(N,N-diethylaniline)?
boric acid;dodecakis(N,N-diethylaniline) has a molecular weight of 2038.18 g/mol, XLogP of 22.19, 36 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;dodecakis(N,N-diethylaniline) is sourced from PubChem (CID 172757601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).