12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene

C36H23BN2 — CID 140834972

About 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene

12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene (PubChem CID 140834972) has the molecular formula C36H23BN2 and a molecular weight of 494.41 g/mol. Its IUPAC name is 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene
• PubChem CID: 140834972
• Molecular Formula: C36H23BN2
• Molecular Weight: 494.41 g/mol
• Exact Mass: 494.20
• IUPAC Name: 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2B2c3ccccc3-c3ccccc3N24)cc1
• InChI: InChI=1S/C36H23BN2/c1-2-12-24(13-3-1)38-32-20-10-6-16-27(32)28-22-23-34-35(36(28)38)29-17-5-9-19-31(29)37-30-18-8-4-14-25(30)26-15-7-11-21-33(26)39(34)37/h1-23H
• InChIKey: TWASDHFJJLOQLE-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.41
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene?

The IUPAC name of 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene (CID 140834972) is 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene.

What is the SMILES notation for 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene?

The canonical SMILES for 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene is c1ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2B2c3ccccc3-c3ccccc3N24)cc1.

What is the InChIKey of 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene?

The InChIKey is TWASDHFJJLOQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BN2/c1-2-12-24(13-3-1)38-32-20-10-6-16-27(32)28-22-23-34-35(36(28)38)29-17-5-9-19-31(29)37-30-18-8-4-14-25(30)26-15-7-11-21-33(26)39(34)37/h1-23H.

What are the key properties of 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene?

12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene has a molecular weight of 494.41 g/mol, XLogP of 7.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene is sourced from PubChem (CID 140834972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).