3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C₂₀H₁₉BN₂+2 — CID 158428268

About 3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 158428268) has the molecular formula C₂₀H₁₉BN₂+2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 158428268
• Molecular Formula: C₂₀H₁₉BN₂+2
• Molecular Weight: 298.20 g/mol
• Exact Mass: 298.16
• IUPAC Name: 3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: C[n+]1cccc2c1B1c3c(cccc3Cc3ccc[n+](C)c31)C2
• InChI: InChI=1S/C20H19BN2/c1-22-10-4-8-16-12-14-6-3-7-15-13-17-9-5-11-23(2)20(17)21(18(14)15)19(16)22/h3-11H,12-13H2,1-2H3/q+2
• InChIKey: KNLUADPIMOEYDJ-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 7.76 Ų
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.20
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 158428268) is 3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

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

The canonical SMILES for 3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is C[n+]1cccc2c1B1c3c(cccc3Cc3ccc[n+](C)c31)C2.

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

The InChIKey is KNLUADPIMOEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN2/c1-22-10-4-8-16-12-14-6-3-7-15-13-17-9-5-11-23(2)20(17)21(18(14)15)19(16)22/h3-11H,12-13H2,1-2H3/q+2.

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

3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 298.20 g/mol, XLogP of -0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 158428268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158428268 — identifiers, structure, computed properties (public domain)

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