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;dichloromethane;bromide

C16H16B2Br2Cl2N6 — CID 139164303

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;dichloromethane;bromide
SMILESBrc1ccc([B-]23n4ccc[n+]4[BH-](n4ccc[n+]42)[n+]2cccn23)cc1.ClCCl.[Br-]
InChIInChI=1S/C15H14B2BrN6.CH2Cl2.BrH/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;2-1-3;/h1-13,16H;1H2;1H/q+1;;/p-1
InChIKeyVHOXPBFEYRFCHY-UHFFFAOYSA-M
MW544.68 g/mol
LogP-2.78
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;dichloromethane;bromide

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;dichloromethane;bromide (PubChem CID 139164303) has the molecular formula C16H16B2Br2Cl2N6 and a molecular weight of 544.68 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;dichloromethane;bromide.

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;dichloromethane;bromide
PubChem CID139164303
Molecular FormulaC16H16B2Br2Cl2N6
Molecular Weight544.68 g/mol
Exact Mass541.94
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;dichloromethane;bromide
SMILESBrc1ccc([B-]23n4ccc[n+]4[BH-](n4ccc[n+]42)[n+]2cccn23)cc1.ClCCl.[Br-]
InChIInChI=1S/C15H14B2BrN6.CH2Cl2.BrH/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;2-1-3;/h1-13,16H;1H2;1H/q+1;;/p-1
InChIKeyVHOXPBFEYRFCHY-UHFFFAOYSA-M
XLogP-2.78
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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;dichloromethane;bromide 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;dichloromethane;bromide?
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;dichloromethane;bromide (CID 139164303) 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;dichloromethane;bromide.
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;dichloromethane;bromide?
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;dichloromethane;bromide is Brc1ccc([B-]23n4ccc[n+]4[BH-](n4ccc[n+]42)[n+]2cccn23)cc1.ClCCl.[Br-].
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;dichloromethane;bromide?
The InChIKey is VHOXPBFEYRFCHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14B2BrN6.CH2Cl2.BrH/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;2-1-3;/h1-13,16H;1H2;1H/q+1;;/p-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;dichloromethane;bromide?
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;dichloromethane;bromide has a molecular weight of 544.68 g/mol, XLogP of -2.78, 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;dichloromethane;bromide is sourced from PubChem (CID 139164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).