11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene

C31H20BN — CID 159681186

About 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene

11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene (PubChem CID 159681186) has the molecular formula C31H20BN and a molecular weight of 417.32 g/mol. Its IUPAC name is 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
• PubChem CID: 159681186
• Molecular Formula: C31H20BN
• Molecular Weight: 417.32 g/mol
• Exact Mass: 417.17
• IUPAC Name: 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
• SMILES: c1ccc(-c2ccc3c(c2)-n2c4ccccc4c4ccc5c(c42)B3c2ccccc2C5)cc1
• InChI: InChI=1S/C31H20BN/c1-2-8-20(9-3-1)21-15-17-27-29(19-21)33-28-13-7-5-11-24(28)25-16-14-23-18-22-10-4-6-12-26(22)32(27)30(23)31(25)33/h1-17,19H,18H2
• InChIKey: MJAKTXJVVZTGNG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.32
LogP ≤ 5	5.18
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-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene?

The IUPAC name of 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene (CID 159681186) is 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene.

What is the SMILES notation for 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene?

The canonical SMILES for 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene is c1ccc(-c2ccc3c(c2)-n2c4ccccc4c4ccc5c(c42)B3c2ccccc2C5)cc1.

What is the InChIKey of 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene?

The InChIKey is MJAKTXJVVZTGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN/c1-2-8-20(9-3-1)21-15-17-27-29(19-21)33-28-13-7-5-11-24(28)25-16-14-23-18-22-10-4-6-12-26(22)32(27)30(23)31(25)33/h1-17,19H,18H2.

What are the key properties of 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene?

11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene has a molecular weight of 417.32 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene is sourced from PubChem (CID 159681186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).