1,7-bis(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

C21H17B2Br2N6+ — CID 139164306

IUPAC1,7-bis(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[B-](c4ccc(Br)cc4)(n4ccc[n+]42)[n+]2cccn23)cc1
InChIInChI=1S/C21H17B2Br2N6/c24-20-8-4-18(5-9-20)22-26-12-1-13-27(26)23(29-15-2-14-28(22)29,31-17-3-16-30(22)31)19-6-10-21(25)11-7-19/h1-17H/q+1
InChIKeyTUOFVQIMNMMRKY-UHFFFAOYSA-N
MW534.84 g/mol
LogP0.69
Rot. Bonds2

About 1,7-bis(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

1,7-bis(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 139164306) has the molecular formula C21H17B2Br2N6+ and a molecular weight of 534.84 g/mol. Its IUPAC name is 1,7-bis(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 Name1,7-bis(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 CID139164306
Molecular FormulaC21H17B2Br2N6+
Molecular Weight534.84 g/mol
Exact Mass533.01
IUPAC Name1,7-bis(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[B-](c4ccc(Br)cc4)(n4ccc[n+]42)[n+]2cccn23)cc1
InChIInChI=1S/C21H17B2Br2N6/c24-20-8-4-18(5-9-20)22-26-12-1-13-27(26)23(29-15-2-14-28(22)29,31-17-3-16-30(22)31)19-6-10-21(25)11-7-19/h1-17H/q+1
InChIKeyTUOFVQIMNMMRKY-UHFFFAOYSA-N
XLogP0.69
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.84
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,7-bis(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 1,7-bis(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 1,7-bis(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 139164306) is 1,7-bis(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 1,7-bis(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 1,7-bis(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[B-](c4ccc(Br)cc4)(n4ccc[n+]42)[n+]2cccn23)cc1.
What is the InChIKey of 1,7-bis(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 TUOFVQIMNMMRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17B2Br2N6/c24-20-8-4-18(5-9-20)22-26-12-1-13-27(26)23(29-15-2-14-28(22)29,31-17-3-16-30(22)31)19-6-10-21(25)11-7-19/h1-17H/q+1.
What are the key properties of 1,7-bis(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?
1,7-bis(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 534.84 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(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 139164306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).