CID 170978028

C15H20B2N4 — CID 170978028

IUPAC—
SMILESCN.[B]C1([B])CCC(Cn2ccc(-c3ccccc3)n2)N1
InChIInChI=1S/C14H15B2N3.CH5N/c15-14(16)8-6-12(17-14)10-19-9-7-13(18-19)11-4-2-1-3-5-11;1-2/h1-5,7,9,12,17H,6,8,10H2;2H2,1H3
InChIKeyMHVSEEFRGUKIQY-UHFFFAOYSA-N
MW277.98 g/mol
LogP0.87
Rot. Bonds3

About CID 170978028

CID 170978028 (PubChem CID 170978028) has the molecular formula C15H20B2N4 and a molecular weight of 277.98 g/mol.

Molecular Properties

Compound NameCID 170978028
PubChem CID170978028
Molecular FormulaC15H20B2N4
Molecular Weight277.98 g/mol
Exact Mass278.19
IUPAC Name—
SMILESCN.[B]C1([B])CCC(Cn2ccc(-c3ccccc3)n2)N1
InChIInChI=1S/C14H15B2N3.CH5N/c15-14(16)8-6-12(17-14)10-19-9-7-13(18-19)11-4-2-1-3-5-11;1-2/h1-5,7,9,12,17H,6,8,10H2;2H2,1H3
InChIKeyMHVSEEFRGUKIQY-UHFFFAOYSA-N
XLogP0.87
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.98
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 CID 170978028?
The IUPAC name of CID 170978028 (CID 170978028) is not available.
What is the SMILES notation for CID 170978028?
The canonical SMILES for CID 170978028 is CN.[B]C1([B])CCC(Cn2ccc(-c3ccccc3)n2)N1.
What is the InChIKey of CID 170978028?
The InChIKey is MHVSEEFRGUKIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15B2N3.CH5N/c15-14(16)8-6-12(17-14)10-19-9-7-13(18-19)11-4-2-1-3-5-11;1-2/h1-5,7,9,12,17H,6,8,10H2;2H2,1H3.
What are the key properties of CID 170978028?
CID 170978028 has a molecular weight of 277.98 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170978028 is sourced from PubChem (CID 170978028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).