12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene

C41H24BN3 — CID 163254430

About 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene

12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene (PubChem CID 163254430) has the molecular formula C41H24BN3 and a molecular weight of 569.48 g/mol. Its IUPAC name is 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene.

Molecular Properties

• Compound Name: 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene
• PubChem CID: 163254430
• Molecular Formula: C41H24BN3
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.21
• IUPAC Name: 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene
• SMILES: c1ccc(B2c3c(ccc4ccccc34)-n3c4c2ccc2cccc(c24)n2c4c5ccccc5c5ccccc5c4nc32)cc1
• InChI: InChI=1S/C41H24BN3/c1-2-13-27(14-3-1)42-33-23-21-26-12-10-20-34-36(26)40(33)45(35-24-22-25-11-4-5-15-28(25)37(35)42)41-43-38-31-18-8-6-16-29(31)30-17-7-9-19-32(30)39(38)44(34)41/h1-24H
• InChIKey: LQSOIVJHVSBIEQ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene?

The IUPAC name of 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene (CID 163254430) is 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene.

What is the SMILES notation for 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene?

The canonical SMILES for 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene is c1ccc(B2c3c(ccc4ccccc34)-n3c4c2ccc2cccc(c24)n2c4c5ccccc5c5ccccc5c4nc32)cc1.

What is the InChIKey of 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene?

The InChIKey is LQSOIVJHVSBIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24BN3/c1-2-13-27(14-3-1)42-33-23-21-26-12-10-20-34-36(26)40(33)45(35-24-22-25-11-4-5-15-28(25)37(35)42)41-43-38-31-18-8-6-16-29(31)30-17-7-9-19-32(30)39(38)44(34)41/h1-24H.

What are the key properties of 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene?

12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene has a molecular weight of 569.48 g/mol, XLogP of 7.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-1,21,36-triaza-12-boradecacyclo[18.17.2.02,11.05,10.013,38.016,39.021,37.022,35.023,28.029,34]nonatriaconta-2(11),3,5,7,9,13(38),14,16(39),17,19,22(35),23,25,27,29,31,33,36-octadecaene is sourced from PubChem (CID 163254430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).