3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene)

C80H64B4N20+8 — CID 159489641

About 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene)

3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene) (PubChem CID 159489641) has the molecular formula C80H64B4N20+8 and a molecular weight of 1348.78 g/mol. Its IUPAC name is 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene).

Molecular Properties

• Compound Name: 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene)
• PubChem CID: 159489641
• Molecular Formula: C80H64B4N20+8
• Molecular Weight: 1348.78 g/mol
• Exact Mass: 1348.60
• IUPAC Name: 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene)
• SMILES: C[n+]1ccnc2c1B1c3c(cncc3-c3cccc4cc[n+](C)c1c34)C2.C[n+]1ccnc2c1B1c3c(ncnc3-c3cccc4cc[n+](C)c1c34)C2.C[n+]1ccnc2c1B1c3c(ncnc3-c3cccc4cc[n+](C)c1c34)C2.C[n+]1ccnc2c1B1c3c(ncnc3-c3cccc4nc[n+](C)c1c34)C2
• InChI: InChI=1S/C21H17BN4.2C20H16BN5.C19H15BN6/c1-25-8-6-13-4-3-5-15-16-12-23-11-14-10-17-20(26(2)9-7-24-17)22(19(14)16)21(25)18(13)15;2*1-25-8-6-12-4-3-5-13-16(12)20(25)21-17-14(23-11-24-18(13)17)10-15-19(21)26(2)9-7-22-15;1-25-7-6-21-14-8-13-16-17(23-9-22-13)11-4-3-5-12-15(11)19(20(16)18(14)25)26(2)10-24-12/h3-9,11-12H,10H2,1-2H3;2*3-9,11H,10H2,1-2H3;3-7,9-10H,8H2,1-2H3/q4*+2
• InChIKey: OZKNSEGBVISPQH-UHFFFAOYSA-N
• XLogP: -3.70
• TPSA: 185.72 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1348.78
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene)?

The IUPAC name of 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene) (CID 159489641) is 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene).

What is the SMILES notation for 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene)?

The canonical SMILES for 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene) is C[n+]1ccnc2c1B1c3c(cncc3-c3cccc4cc[n+](C)c1c34)C2.C[n+]1ccnc2c1B1c3c(ncnc3-c3cccc4cc[n+](C)c1c34)C2.C[n+]1ccnc2c1B1c3c(ncnc3-c3cccc4cc[n+](C)c1c34)C2.C[n+]1ccnc2c1B1c3c(ncnc3-c3cccc4nc[n+](C)c1c34)C2.

What is the InChIKey of 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene)?

The InChIKey is OZKNSEGBVISPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BN4.2C20H16BN5.C19H15BN6/c1-25-8-6-13-4-3-5-15-16-12-23-11-14-10-17-20(26(2)9-7-24-17)22(19(14)16)21(25)18(13)15;2*1-25-8-6-12-4-3-5-13-16(12)20(25)21-17-14(23-11-24-18(13)17)10-15-19(21)26(2)9-7-22-15;1-25-7-6-21-14-8-13-16-17(23-9-22-13)11-4-3-5-12-15(11)19(20(16)18(14)25)26(2)10-24-12/h3-9,11-12H,10H2,1-2H3;2*3-9,11H,10H2,1-2H3;3-7,9-10H,8H2,1-2H3/q4*+2.

What are the key properties of 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene)?

3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene) has a molecular weight of 1348.78 g/mol, XLogP of -3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,21-dimethyl-6,11-diaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14,16,18(24),19,21-undecaene;3,21-dimethyl-6,10,12,19-tetraza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14(24),15,17,19,21-undecaene;bis(3,21-dimethyl-6,10,12-triaza-3,21-diazonia-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9(23),10,12,14,16,18(24),19,21-undecaene) is sourced from PubChem (CID 159489641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).