boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)

C45H150B20N90O60 — CID 173413723

IUPACboric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O
InChIInChI=1S/15C3H6N6.20BH3O3/c15*4-1-7-2(5)9-3(6)8-1;20*2-1(3)4/h15*(H6,4,5,6,7,8,9);20*2-4H
InChIKeyQMLDOXLMBKWUFI-UHFFFAOYSA-N
MW3128.51 g/mol
LogP-61.76
Rot. Bonds

About boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)

boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine) (PubChem CID 173413723) has the molecular formula C45H150B20N90O60 and a molecular weight of 3128.51 g/mol. Its IUPAC name is boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine).

Molecular Properties

Compound Nameboric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)
PubChem CID173413723
Molecular FormulaC45H150B20N90O60
Molecular Weight3128.51 g/mol
Exact Mass3131.33
IUPAC Nameboric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)
SMILESNc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O
InChIInChI=1S/15C3H6N6.20BH3O3/c15*4-1-7-2(5)9-3(6)8-1;20*2-1(3)4/h15*(H6,4,5,6,7,8,9);20*2-4H
InChIKeyQMLDOXLMBKWUFI-UHFFFAOYSA-N
XLogP-61.76
TPSA2964.75 Ų
H-Bond Donors105
H-Bond Acceptors150
Rotatable Bonds
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003128.51
LogP ≤ 5-61.76
H-Bond Donors ≤ 5105
H-Bond Acceptors ≤ 10150

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)?
The IUPAC name of boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine) (CID 173413723) is boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine).
What is the SMILES notation for boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)?
The canonical SMILES for boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine) is Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.Nc1nc(N)nc(N)n1.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.OB(O)O.
What is the InChIKey of boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)?
The InChIKey is QMLDOXLMBKWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/15C3H6N6.20BH3O3/c15*4-1-7-2(5)9-3(6)8-1;20*2-1(3)4/h15*(H6,4,5,6,7,8,9);20*2-4H.
What are the key properties of boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine)?
boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine) has a molecular weight of 3128.51 g/mol, XLogP of -61.76, 0 rotatable bonds, 105 hydrogen bond donors, and 150 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;pentadecakis(1,3,5-triazine-2,4,6-triamine) is sourced from PubChem (CID 173413723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).