11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene

C31H20BN5 — CID 153495299

About 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene

11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene (PubChem CID 153495299) has the molecular formula C31H20BN5 and a molecular weight of 473.35 g/mol. Its IUPAC name is 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene
• PubChem CID: 153495299
• Molecular Formula: C31H20BN5
• Molecular Weight: 473.35 g/mol
• Exact Mass: 473.18
• IUPAC Name: 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene
• SMILES: c1ccc(-c2ccc3c(c2)B2c4cc(-n5ccnn5)ccc4-c4ccccc4N2c2ccccc2-3)nc1
• InChI: InChI=1S/C31H20BN5/c1-3-10-30-25(7-1)23-14-12-21(29-9-5-6-16-33-29)19-27(23)32-28-20-22(36-18-17-34-35-36)13-15-24(28)26-8-2-4-11-31(26)37(30)32/h1-20H
• InChIKey: QSAVCBNJKBAAQS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.35
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene?

The IUPAC name of 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene (CID 153495299) is 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene.

What is the SMILES notation for 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene?

The canonical SMILES for 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene is c1ccc(-c2ccc3c(c2)B2c4cc(-n5ccnn5)ccc4-c4ccccc4N2c2ccccc2-3)nc1.

What is the InChIKey of 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene?

The InChIKey is QSAVCBNJKBAAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN5/c1-3-10-30-25(7-1)23-14-12-21(29-9-5-6-16-33-29)19-27(23)32-28-20-22(36-18-17-34-35-36)13-15-24(28)26-8-2-4-11-31(26)37(30)32/h1-20H.

What are the key properties of 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene?

11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene has a molecular weight of 473.35 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-pyridin-2-yl-17-(triazol-1-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene is sourced from PubChem (CID 153495299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).