CID 160557215

C17H12B21BrN — CID 160557215

IUPAC—
SMILESBrc1cnc(-c2ccccc2)cc1-c1ccccc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C17H12BrN.B21/c18-16-12-19-17(14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11/h1-12H;
InChIKeyJTEAZFGVTWENHM-UHFFFAOYSA-N
MW537.25 g/mol
LogP-2.82
Rot. Bonds11

About CID 160557215

CID 160557215 (PubChem CID 160557215) has the molecular formula C17H12B21BrN and a molecular weight of 537.25 g/mol.

Molecular Properties

Compound NameCID 160557215
PubChem CID160557215
Molecular FormulaC17H12B21BrN
Molecular Weight537.25 g/mol
Exact Mass540.21
IUPAC Name—
SMILESBrc1cnc(-c2ccccc2)cc1-c1ccccc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C17H12BrN.B21/c18-16-12-19-17(14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11/h1-12H;
InChIKeyJTEAZFGVTWENHM-UHFFFAOYSA-N
XLogP-2.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.25
LogP ≤ 5-2.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 160557215?
The IUPAC name of CID 160557215 (CID 160557215) is not available.
What is the SMILES notation for CID 160557215?
The canonical SMILES for CID 160557215 is Brc1cnc(-c2ccccc2)cc1-c1ccccc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 160557215?
The InChIKey is JTEAZFGVTWENHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN.B21/c18-16-12-19-17(14-9-5-2-6-10-14)11-15(16)13-7-3-1-4-8-13;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11/h1-12H;.
What are the key properties of CID 160557215?
CID 160557215 has a molecular weight of 537.25 g/mol, XLogP of -2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160557215 is sourced from PubChem (CID 160557215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).