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 bromide

C21H17B2Br3N6 — CID 139164305

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 bromide
SMILESBrc1ccc([B-]23n4ccc[n+]4[B-](c4ccc(Br)cc4)(n4ccc[n+]42)[n+]2cccn23)cc1.[Br-]
InChIInChI=1S/C21H17B2Br2N6.BrH/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;1H/q+1;/p-1
InChIKeyJLUZKAJULOSZPF-UHFFFAOYSA-M
MW614.75 g/mol
LogP-2.31
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 bromide

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 bromide (PubChem CID 139164305) has the molecular formula C21H17B2Br3N6 and a molecular weight of 614.75 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 bromide.

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 bromide
PubChem CID139164305
Molecular FormulaC21H17B2Br3N6
Molecular Weight614.75 g/mol
Exact Mass611.93
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 bromide
SMILESBrc1ccc([B-]23n4ccc[n+]4[B-](c4ccc(Br)cc4)(n4ccc[n+]42)[n+]2cccn23)cc1.[Br-]
InChIInChI=1S/C21H17B2Br2N6.BrH/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;1H/q+1;/p-1
InChIKeyJLUZKAJULOSZPF-UHFFFAOYSA-M
XLogP-2.31
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.75
LogP ≤ 5-2.31
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 bromide 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 bromide?
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 bromide (CID 139164305) 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 bromide.
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 bromide?
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 bromide is Brc1ccc([B-]23n4ccc[n+]4[B-](c4ccc(Br)cc4)(n4ccc[n+]42)[n+]2cccn23)cc1.[Br-].
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 bromide?
The InChIKey is JLUZKAJULOSZPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17B2Br2N6.BrH/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;1H/q+1;/p-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 bromide?
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 bromide has a molecular weight of 614.75 g/mol, XLogP of -2.31, 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 bromide is sourced from PubChem (CID 139164305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).