11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene

C36H24BN — CID 90069681

About 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene

11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene (PubChem CID 90069681) has the molecular formula C36H24BN and a molecular weight of 481.41 g/mol. Its IUPAC name is 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
• PubChem CID: 90069681
• Molecular Formula: C36H24BN
• Molecular Weight: 481.41 g/mol
• Exact Mass: 481.20
• IUPAC Name: 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
• SMILES: c1ccc(-c2ccc(-c3ccc4c(c3)B3c5ccccc5-c5ccccc5N3c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C36H24BN/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)28-22-23-30-32-14-6-9-17-36(32)38-35-16-8-5-13-31(35)29-12-4-7-15-33(29)37(38)34(30)24-28/h1-24H
• InChIKey: PFIGZLSXCQFYKM-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.41
LogP ≤ 5	7.93
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 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene?

The IUPAC name of 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene (CID 90069681) is 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene.

What is the SMILES notation for 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene?

The canonical SMILES for 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene is c1ccc(-c2ccc(-c3ccc4c(c3)B3c5ccccc5-c5ccccc5N3c3ccccc3-4)cc2)cc1.

What is the InChIKey of 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene?

The InChIKey is PFIGZLSXCQFYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BN/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)28-22-23-30-32-14-6-9-17-36(32)38-35-16-8-5-13-31(35)29-12-4-7-15-33(29)37(38)34(30)24-28/h1-24H.

What are the key properties of 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene?

11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene has a molecular weight of 481.41 g/mol, XLogP of 7.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 90069681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).