7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene

C15H14B2BrN6+ — CID 139164304

IUPAC7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene
SMILESBrc1ccc([B-]23n4ccc[n+]4[BH-](n4ccc[n+]42)[n+]2cccn23)cc1
InChIInChI=1S/C15H14B2BrN6/c18-15-6-4-14(5-7-15)17-22-11-1-8-19(22)16(20-9-2-12-23(17)20)21-10-3-13-24(17)21/h1-13,16H/q+1
InChIKeyREBRJYYHIVTVDM-UHFFFAOYSA-N
MW379.85 g/mol
LogP-1.20
Rot. Bonds1

About 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene

7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene (PubChem CID 139164304) has the molecular formula C15H14B2BrN6+ and a molecular weight of 379.85 g/mol. Its IUPAC name is 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene.

Molecular Properties

Compound Name7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene
PubChem CID139164304
Molecular FormulaC15H14B2BrN6+
Molecular Weight379.85 g/mol
Exact Mass379.06
IUPAC Name7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene
SMILESBrc1ccc([B-]23n4ccc[n+]4[BH-](n4ccc[n+]42)[n+]2cccn23)cc1
InChIInChI=1S/C15H14B2BrN6/c18-15-6-4-14(5-7-15)17-22-11-1-8-19(22)16(20-9-2-12-23(17)20)21-10-3-13-24(17)21/h1-13,16H/q+1
InChIKeyREBRJYYHIVTVDM-UHFFFAOYSA-N
XLogP-1.20
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene?
The IUPAC name of 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene (CID 139164304) is 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene.
What is the SMILES notation for 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene?
The canonical SMILES for 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene is Brc1ccc([B-]23n4ccc[n+]4[BH-](n4ccc[n+]42)[n+]2cccn23)cc1.
What is the InChIKey of 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene?
The InChIKey is REBRJYYHIVTVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14B2BrN6/c18-15-6-4-14(5-7-15)17-22-11-1-8-19(22)16(20-9-2-12-23(17)20)21-10-3-13-24(17)21/h1-13,16H/q+1.
What are the key properties of 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene?
7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene has a molecular weight of 379.85 g/mol, XLogP of -1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-6,12,17-triaza-2,8,13-triazonia-1,7-diboranuidapentacyclo[5.5.5.02,6.08,12.013,17]heptadeca-2,4,8,10,13,15-hexaene is sourced from PubChem (CID 139164304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).