5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene

C48H32BN — CID 90069713

About 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene

5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene (PubChem CID 90069713) has the molecular formula C48H32BN and a molecular weight of 633.60 g/mol. Its IUPAC name is 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene
• PubChem CID: 90069713
• Molecular Formula: C48H32BN
• Molecular Weight: 633.60 g/mol
• Exact Mass: 633.26
• IUPAC Name: 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene
• SMILES: c1ccc(-c2cccc(-c3ccc4c(c3)B3c5ccccc5-c5cc(-c6ccccc6)ccc5N3c3ccc(-c5ccccc5)cc3-4)c2)cc1
• InChI: InChI=1S/C48H32BN/c1-4-13-33(14-5-1)36-19-12-20-37(29-36)40-23-26-42-44-31-39(35-17-8-3-9-18-35)25-28-48(44)50-47-27-24-38(34-15-6-2-7-16-34)30-43(47)41-21-10-11-22-45(41)49(50)46(42)32-40/h1-32H
• InChIKey: LFIRAEMOYMPVTC-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.60
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene?

The IUPAC name of 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene (CID 90069713) is 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene.

What is the SMILES notation for 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene?

The canonical SMILES for 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene is c1ccc(-c2cccc(-c3ccc4c(c3)B3c5ccccc5-c5cc(-c6ccccc6)ccc5N3c3ccc(-c5ccccc5)cc3-4)c2)cc1.

What is the InChIKey of 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene?

The InChIKey is LFIRAEMOYMPVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32BN/c1-4-13-33(14-5-1)36-19-12-20-37(29-36)40-23-26-42-44-31-39(35-17-8-3-9-18-35)25-28-48(44)50-47-27-24-38(34-15-6-2-7-16-34)30-43(47)41-21-10-11-22-45(41)49(50)46(42)32-40/h1-32H.

What are the key properties of 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene?

5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene has a molecular weight of 633.60 g/mol, XLogP of 11.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene is sourced from PubChem (CID 90069713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).