boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)

C36H84BN3O3 — CID 172711925

IUPACboric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)
SMILESCC(C)(C)N(C(C)(C)C)C(C)(C)C.CC(C)(C)N(C(C)(C)C)C(C)(C)C.CC(C)(C)N(C(C)(C)C)C(C)(C)C.OB(O)O
InChIInChI=1S/3C12H27N.BH3O3/c3*1-10(2,3)13(11(4,5)6)12(7,8)9;2-1(3)4/h3*1-9H3;2-4H
InChIKeyFJAVCYIRPZOFFW-UHFFFAOYSA-N
MW617.90 g/mol
LogP9.00
Rot. Bonds

About boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)

boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine) (PubChem CID 172711925) has the molecular formula C36H84BN3O3 and a molecular weight of 617.90 g/mol. Its IUPAC name is boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine).

Molecular Properties

Compound Nameboric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)
PubChem CID172711925
Molecular FormulaC36H84BN3O3
Molecular Weight617.90 g/mol
Exact Mass617.66
IUPAC Nameboric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)
SMILESCC(C)(C)N(C(C)(C)C)C(C)(C)C.CC(C)(C)N(C(C)(C)C)C(C)(C)C.CC(C)(C)N(C(C)(C)C)C(C)(C)C.OB(O)O
InChIInChI=1S/3C12H27N.BH3O3/c3*1-10(2,3)13(11(4,5)6)12(7,8)9;2-1(3)4/h3*1-9H3;2-4H
InChIKeyFJAVCYIRPZOFFW-UHFFFAOYSA-N
XLogP9.00
TPSA70.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.90
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

boric acid;bis(2,3-dimethylbutane-2,3-diol)
CID 87113671
1-N,1-N,1-N',1-N',1-N",1-N"-hexatert-butylethane-1,1,1-triamine
CID 174059884
boric acid;N,N-dimethylmethanamine
CID 87240079
boric acid
CID 173080807
boric acid;bis(2,4-dimethylpentane-2,4-diol)
CID 158108058
2,3-dimethylbutane-2,3-diol;methylboronic acid
CID 86587082
boric acid;2,3-dimethylbutane-2,3-diol;tris(prop-1-ene)
CID 175481172
azane;boric acid
CID 172700013
CID 175866871
CID 175866871
boric acid;dihydrochloride
CID 159252870
boric acid;scandium
CID 173028800
boric acid;gold
CID 57461570

Frequently Asked Questions

What is the IUPAC name of boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)?
The IUPAC name of boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine) (CID 172711925) is boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine).
What is the SMILES notation for boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)?
The canonical SMILES for boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine) is CC(C)(C)N(C(C)(C)C)C(C)(C)C.CC(C)(C)N(C(C)(C)C)C(C)(C)C.CC(C)(C)N(C(C)(C)C)C(C)(C)C.OB(O)O.
What is the InChIKey of boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)?
The InChIKey is FJAVCYIRPZOFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H27N.BH3O3/c3*1-10(2,3)13(11(4,5)6)12(7,8)9;2-1(3)4/h3*1-9H3;2-4H.
What are the key properties of boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine)?
boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine) has a molecular weight of 617.90 g/mol, XLogP of 9.00, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(N,N-ditert-butyl-2-methylpropan-2-amine) is sourced from PubChem (CID 172711925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).