21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene

C28H19BN4 — CID 163476332

About 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene

21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene (PubChem CID 163476332) has the molecular formula C28H19BN4 and a molecular weight of 422.30 g/mol. Its IUPAC name is 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
• PubChem CID: 163476332
• Molecular Formula: C28H19BN4
• Molecular Weight: 422.30 g/mol
• Exact Mass: 422.17
• IUPAC Name: 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
• SMILES: c1ccc(-c2ccnc(N3B4c5cccnc5-c5ccccc5N4c4ccccc43)c2)cc1
• InChI: InChI=1S/C28H19BN4/c1-2-9-20(10-3-1)21-16-18-30-27(19-21)33-26-15-7-6-14-25(26)32-24-13-5-4-11-22(24)28-23(29(32)33)12-8-17-31-28/h1-19H
• InChIKey: AJFDQUNEEGCQHF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.30
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?

The IUPAC name of 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene (CID 163476332) is 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene.

What is the SMILES notation for 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?

The canonical SMILES for 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene is c1ccc(-c2ccnc(N3B4c5cccnc5-c5ccccc5N4c4ccccc43)c2)cc1.

What is the InChIKey of 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?

The InChIKey is AJFDQUNEEGCQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BN4/c1-2-9-20(10-3-1)21-16-18-30-27(19-21)33-26-15-7-6-14-25(26)32-24-13-5-4-11-22(24)28-23(29(32)33)12-8-17-31-28/h1-19H.

What are the key properties of 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene?

21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene has a molecular weight of 422.30 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 163476332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).