CID 58036549

C17H18B2N6 — CID 58036549

IUPAC—
SMILESCN1[B]N(c2cccc(Cc3cccc(N4[B]N(C)C=C4)n3)n2)C=C1
InChIInChI=1S/C17H18B2N6/c1-22-9-11-24(18-22)16-7-3-5-14(20-16)13-15-6-4-8-17(21-15)25-12-10-23(2)19-25/h3-12H,13H2,1-2H3
InChIKeyHBJLSHJOUYSRII-UHFFFAOYSA-N
MW328.00 g/mol
LogP1.58
Rot. Bonds4

About CID 58036549

CID 58036549 (PubChem CID 58036549) has the molecular formula C17H18B2N6 and a molecular weight of 328.00 g/mol.

Molecular Properties

Compound NameCID 58036549
PubChem CID58036549
Molecular FormulaC17H18B2N6
Molecular Weight328.00 g/mol
Exact Mass328.18
IUPAC Name—
SMILESCN1[B]N(c2cccc(Cc3cccc(N4[B]N(C)C=C4)n3)n2)C=C1
InChIInChI=1S/C17H18B2N6/c1-22-9-11-24(18-22)16-7-3-5-14(20-16)13-15-6-4-8-17(21-15)25-12-10-23(2)19-25/h3-12H,13H2,1-2H3
InChIKeyHBJLSHJOUYSRII-UHFFFAOYSA-N
XLogP1.58
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.00
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 58036549?
The IUPAC name of CID 58036549 (CID 58036549) is not available.
What is the SMILES notation for CID 58036549?
The canonical SMILES for CID 58036549 is CN1[B]N(c2cccc(Cc3cccc(N4[B]N(C)C=C4)n3)n2)C=C1.
What is the InChIKey of CID 58036549?
The InChIKey is HBJLSHJOUYSRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18B2N6/c1-22-9-11-24(18-22)16-7-3-5-14(20-16)13-15-6-4-8-17(21-15)25-12-10-23(2)19-25/h3-12H,13H2,1-2H3.
What are the key properties of CID 58036549?
CID 58036549 has a molecular weight of 328.00 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036549 is sourced from PubChem (CID 58036549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).