5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene

C46H30BN3 — CID 90069758

About 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene

5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene (PubChem CID 90069758) has the molecular formula C46H30BN3 and a molecular weight of 635.58 g/mol. Its IUPAC name is 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
• PubChem CID: 90069758
• Molecular Formula: C46H30BN3
• Molecular Weight: 635.58 g/mol
• Exact Mass: 635.25
• IUPAC Name: 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
• SMILES: c1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc(-c5ccncc5)cc4)ccc3N1c1ccc(-c3ccc(-c4ccncc4)cc3)cc1-2
• InChI: InChI=1S/C46H30BN3/c1-3-7-43-39(5-1)41-29-37(33-13-9-31(10-14-33)35-21-25-48-26-22-35)17-19-45(41)50-46-20-18-38(30-42(46)40-6-2-4-8-44(40)47(43)50)34-15-11-32(12-16-34)36-23-27-49-28-24-36/h1-30H
• InChIKey: HEJOQTZYDMBKHA-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.58
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?

The IUPAC name of 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene (CID 90069758) is 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene.

What is the SMILES notation for 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?

The canonical SMILES for 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene is c1ccc2c(c1)B1c3ccccc3-c3cc(-c4ccc(-c5ccncc5)cc4)ccc3N1c1ccc(-c3ccc(-c4ccncc4)cc3)cc1-2.

What is the InChIKey of 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?

The InChIKey is HEJOQTZYDMBKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BN3/c1-3-7-43-39(5-1)41-29-37(33-13-9-31(10-14-33)35-21-25-48-26-22-35)17-19-45(41)50-46-20-18-38(30-42(46)40-6-2-4-8-44(40)47(43)50)34-15-11-32(12-16-34)36-23-27-49-28-24-36/h1-30H.

What are the key properties of 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?

5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene has a molecular weight of 635.58 g/mol, XLogP of 10.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene is sourced from PubChem (CID 90069758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).