23-(3,5-ditert-butylphenyl)-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

C51H42BN — CID 174148838

About 23-(3,5-ditert-butylphenyl)-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-ditert-butylphenyl)-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 174148838) has the molecular formula C51H42BN and a molecular weight of 679.72 g/mol. Its IUPAC name is 23-(3,5-ditert-butylphenyl)-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-ditert-butylphenyl)-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: 174148838
• Molecular Formula: C51H42BN
• Molecular Weight: 679.72 g/mol
• Exact Mass: 679.34
• IUPAC Name: 23-(3,5-ditert-butylphenyl)-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: CC(C)(C)c1cc(C2c3cc4cc5ccccc5cc4cc3B3c4c2cc2ccccc2c4-c2cccc4c5ccccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C51H42BN/c1-50(2,3)36-24-35(25-37(29-36)51(4,5)6)46-42-27-33-22-30-14-7-8-15-31(30)23-34(33)28-44(42)52-48-43(46)26-32-16-9-10-17-38(32)47(48)41-20-13-19-40-39-18-11-12-21-45(39)53(52)49(40)41/h7-29,46H,1-6H3
• InChIKey: PARSWXOHRWPXEX-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.72
LogP ≤ 5	11.98
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-ditert-butylphenyl)-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-ditert-butylphenyl)-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 174148838) is 23-(3,5-ditert-butylphenyl)-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-ditert-butylphenyl)-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-ditert-butylphenyl)-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 CC(C)(C)c1cc(C2c3cc4cc5ccccc5cc4cc3B3c4c2cc2ccccc2c4-c2cccc4c5ccccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 23-(3,5-ditert-butylphenyl)-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 PARSWXOHRWPXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42BN/c1-50(2,3)36-24-35(25-37(29-36)51(4,5)6)46-42-27-33-22-30-14-7-8-15-31(30)23-34(33)28-44(42)52-48-43(46)26-32-16-9-10-17-38(32)47(48)41-20-13-19-40-39-18-11-12-21-45(39)53(52)49(40)41/h7-29,46H,1-6H3.

What are the key properties of 23-(3,5-ditert-butylphenyl)-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-ditert-butylphenyl)-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 679.72 g/mol, XLogP of 11.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(3,5-ditert-butylphenyl)-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 174148838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).