CID 176671233

C15H20B2N6O — CID 176671233

IUPAC—
SMILES[B]C([B])(O)Nc1nc(NC2CCNCC2)nc2nc(C)cc(C)c12
InChIInChI=1S/C15H20B2N6O/c1-8-7-9(2)19-12-11(8)13(23-15(16,17)24)22-14(21-12)20-10-3-5-18-6-4-10/h7,10,18,24H,3-6H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyFYSCOLNPHJVUCT-UHFFFAOYSA-N
MW321.99 g/mol
LogP0.16
Rot. Bonds4

About CID 176671233

CID 176671233 (PubChem CID 176671233) has the molecular formula C15H20B2N6O and a molecular weight of 321.99 g/mol.

Molecular Properties

Compound NameCID 176671233
PubChem CID176671233
Molecular FormulaC15H20B2N6O
Molecular Weight321.99 g/mol
Exact Mass322.19
IUPAC Name—
SMILES[B]C([B])(O)Nc1nc(NC2CCNCC2)nc2nc(C)cc(C)c12
InChIInChI=1S/C15H20B2N6O/c1-8-7-9(2)19-12-11(8)13(23-15(16,17)24)22-14(21-12)20-10-3-5-18-6-4-10/h7,10,18,24H,3-6H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyFYSCOLNPHJVUCT-UHFFFAOYSA-N
XLogP0.16
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.99
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176671233?
The IUPAC name of CID 176671233 (CID 176671233) is not available.
What is the SMILES notation for CID 176671233?
The canonical SMILES for CID 176671233 is [B]C([B])(O)Nc1nc(NC2CCNCC2)nc2nc(C)cc(C)c12.
What is the InChIKey of CID 176671233?
The InChIKey is FYSCOLNPHJVUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20B2N6O/c1-8-7-9(2)19-12-11(8)13(23-15(16,17)24)22-14(21-12)20-10-3-5-18-6-4-10/h7,10,18,24H,3-6H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of CID 176671233?
CID 176671233 has a molecular weight of 321.99 g/mol, XLogP of 0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176671233 is sourced from PubChem (CID 176671233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).