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

C100H86B5N10+ — CID 159775277

About 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-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-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 159775277) has the molecular formula C100H86B5N10+ and a molecular weight of 1481.92 g/mol. Its IUPAC name is 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 159775277
• Molecular Formula: C100H86B5N10+
• Molecular Weight: 1481.92 g/mol
• Exact Mass: 1481.75
• IUPAC Name: 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1cccc2c1B1c3c(C)cncc3Cc3cncc(c31)C2.Cc1cccc2c1B1c3c(C)cncc3Cc3cncc(c31)C2.Cc1cccc2c1B1c3c(C)cncc3Cc3nccc(c31)C2.Cc1cccc2c1B1c3c(cncc3Cc3ccc[n+](C)c31)C2.Cc1cccc2c1B1c3c(cncc3Cc3nccc(C)c31)C2
• InChI: InChI=1S/C20H18BN2.4C20H17BN2/c1-13-5-3-6-14-9-16-11-22-12-17-10-15-7-4-8-23(2)20(15)21(18(13)14)19(16)17;2*1-12-4-3-5-14-6-16-10-23-11-17-7-15-9-22-8-13(2)19(15)21(18(12)14)20(16)17;1-12-4-3-5-14-8-15-6-7-23-17-9-16-11-22-10-13(2)19(16)21(18(12)14)20(15)17;1-12-4-3-5-14-8-15-10-22-11-16-9-17-19(13(2)6-7-23-17)21(18(12)14)20(15)16/h3-8,11-12H,9-10H2,1-2H3;2*3-5,8-11H,6-7H2,1-2H3;2*3-7,10-11H,8-9H2,1-2H3/q+1
• InChIKey: BBKNCTMTLYRWFG-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 119.89 Ų
• H-Bond Acceptors: 9
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1481.92
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 159775277) is 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

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

The canonical SMILES for 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1cccc2c1B1c3c(C)cncc3Cc3cncc(c31)C2.Cc1cccc2c1B1c3c(C)cncc3Cc3cncc(c31)C2.Cc1cccc2c1B1c3c(C)cncc3Cc3nccc(c31)C2.Cc1cccc2c1B1c3c(cncc3Cc3ccc[n+](C)c31)C2.Cc1cccc2c1B1c3c(cncc3Cc3nccc(C)c31)C2.

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

The InChIKey is BBKNCTMTLYRWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN2.4C20H17BN2/c1-13-5-3-6-14-9-16-11-22-12-17-10-15-7-4-8-23(2)20(15)21(18(13)14)19(16)17;2*1-12-4-3-5-14-6-16-10-23-11-17-7-15-9-22-8-13(2)19(15)21(18(12)14)20(16)17;1-12-4-3-5-14-8-15-6-7-23-17-9-16-11-22-10-13(2)19(16)21(18(12)14)20(15)17;1-12-4-3-5-14-8-15-10-22-11-16-9-17-19(13(2)6-7-23-17)21(18(12)14)20(15)16/h3-8,11-12H,9-10H2,1-2H3;2*3-5,8-11H,6-7H2,1-2H3;2*3-7,10-11H,8-9H2,1-2H3/q+1;;;;.

What are the key properties of 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-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-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 1481.92 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-dimethyl-11-aza-3-azonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;3,19-dimethyl-5,10-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;bis(3,19-dimethyl-5,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene);3,19-dimethyl-6,11-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 159775277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).