3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

C96H87B5N14+6 — CID 159598076

About 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene

3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (PubChem CID 159598076) has the molecular formula C96H87B5N14+6 and a molecular weight of 1490.91 g/mol. Its IUPAC name is 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 159598076
• Molecular Formula: C96H87B5N14+6
• Molecular Weight: 1490.91 g/mol
• Exact Mass: 1490.77
• IUPAC Name: 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
• SMILES: C[n+]1cccc2c1B1c3c(ccnc3C2)Cc2ncc[n+](C)c21.C[n+]1cccc2c1B1c3c(ccnc3Cc3ccc[n+](C)c31)C2.C[n+]1cncc2c1B1c3c(ccnc3Cc3ccc[n+](C)c31)C2.Cc1cccc2c1B1c3c(C)cccc3Cc3nccc(c31)C2.Cc1cccc2c1B1c3c(C)ccnc3Cc3ccnc(c31)C2
• InChI: InChI=1S/C21H18BN.C20H17BN2.C19H18BN3.2C18H17BN4/c1-13-5-3-7-15-11-17-9-10-23-18-12-16-8-4-6-14(2)20(16)22(19(13)15)21(17)18;1-12-4-3-5-14-10-17-20-15(7-9-23-17)11-16-19(21(20)18(12)14)13(2)6-8-22-16;1-22-9-3-5-14-11-13-7-8-21-16-12-15-6-4-10-23(2)19(15)20(17(13)16)18(14)22;1-22-8-3-4-13-11-14-16-12(5-6-20-14)10-15-18(19(16)17(13)22)23(2)9-7-21-15;1-22-7-3-4-13-9-15-16-12(5-6-21-15)8-14-10-20-11-23(2)18(14)19(16)17(13)22/h3-10H,11-12H2,1-2H3;3-9H,10-11H2,1-2H3;3-10H,11-12H2,1-2H3;3-9H,10-11H2,1-2H3;3-7,10-11H,8-9H2,1-2H3/q;;3*+2
• InChIKey: XFXIHUREXQGCCQ-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 126.40 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1490.91
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene (CID 159598076) is 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is C[n+]1cccc2c1B1c3c(ccnc3C2)Cc2ncc[n+](C)c21.C[n+]1cccc2c1B1c3c(ccnc3Cc3ccc[n+](C)c31)C2.C[n+]1cncc2c1B1c3c(ccnc3Cc3ccc[n+](C)c31)C2.Cc1cccc2c1B1c3c(C)cccc3Cc3nccc(c31)C2.Cc1cccc2c1B1c3c(C)ccnc3Cc3ccnc(c31)C2.

What is the InChIKey of 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is XFXIHUREXQGCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BN.C20H17BN2.C19H18BN3.2C18H17BN4/c1-13-5-3-7-15-11-17-9-10-23-18-12-16-8-4-6-14(2)20(16)22(19(13)15)21(17)18;1-12-4-3-5-14-10-17-20-15(7-9-23-17)11-16-19(21(20)18(12)14)13(2)6-8-22-16;1-22-9-3-5-14-11-13-7-8-21-16-12-15-6-4-10-23(2)19(15)20(17(13)16)18(14)22;1-22-8-3-4-13-11-14-16-12(5-6-20-14)10-15-18(19(16)17(13)22)23(2)9-7-21-15;1-22-7-3-4-13-9-15-16-12(5-6-21-15)8-14-10-20-11-23(2)18(14)19(16)17(13)22/h3-10H,11-12H2,1-2H3;3-9H,10-11H2,1-2H3;3-10H,11-12H2,1-2H3;3-9H,10-11H2,1-2H3;3-7,10-11H,8-9H2,1-2H3/q;;3*+2.

What are the key properties of 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene?

3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1490.91 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-dimethyl-10-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;3,19-dimethyl-10-aza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene;3,19-dimethyl-6,12-diaza-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 159598076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).