23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene

C55H34BN — CID 168776095

About 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene

23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene (PubChem CID 168776095) has the molecular formula C55H34BN and a molecular weight of 719.70 g/mol. Its IUPAC name is 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene
• PubChem CID: 168776095
• Molecular Formula: C55H34BN
• Molecular Weight: 719.70 g/mol
• Exact Mass: 719.28
• IUPAC Name: 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(C3c4cc5cc6ccccc6cc5cc4B4c5c3cc3ccccc3c5-c3cccc5c6ccccc6n4c35)c2)cc1
• InChI: InChI=1S/C55H34BN/c1-3-14-34(15-4-1)39-28-40(35-16-5-2-6-17-35)30-43(29-39)52-48-32-41-26-36-18-7-8-19-37(36)27-42(41)33-50(48)56-54-49(52)31-38-20-9-10-21-44(38)53(54)47-24-13-23-46-45-22-11-12-25-51(45)57(56)55(46)47/h1-33,52H
• InChIKey: RGMPCNKMTLMPPT-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.70
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The IUPAC name of 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene (CID 168776095) is 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene.

What is the SMILES notation for 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The canonical SMILES for 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene is c1ccc(-c2cc(-c3ccccc3)cc(C3c4cc5cc6ccccc6cc5cc4B4c5c3cc3ccccc3c5-c3cccc5c6ccccc6n4c35)c2)cc1.

What is the InChIKey of 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

The InChIKey is RGMPCNKMTLMPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34BN/c1-3-14-34(15-4-1)39-28-40(35-16-5-2-6-17-35)30-43(29-39)52-48-32-41-26-36-18-7-8-19-37(36)27-42(41)33-50(48)56-54-49(52)31-38-20-9-10-21-44(38)53(54)47-24-13-23-46-45-22-11-12-25-51(45)57(56)55(46)47/h1-33,52H.

What are the key properties of 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene?

23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene has a molecular weight of 719.70 g/mol, XLogP of 12.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(3,5-diphenylphenyl)-2-aza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3,5,7,9(39),10,12,14(38),15,17,19,21,24,26,28,30,32,34,36-octadecaene is sourced from PubChem (CID 168776095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).