20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene

C44H24BFN2 — CID 162480662

About 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene

20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene (PubChem CID 162480662) has the molecular formula C44H24BFN2 and a molecular weight of 610.50 g/mol. Its IUPAC name is 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene.

Molecular Properties

• Compound Name: 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
• PubChem CID: 162480662
• Molecular Formula: C44H24BFN2
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.20
• IUPAC Name: 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
• SMILES: Fc1ccccc1-c1cc2c3c(c1)-n1c4cc5ccccc5cc4c4cccc(c41)B3c1cccc3c4cc5ccccc5cc4n-2c13
• InChI: InChI=1S/C44H24BFN2/c46-37-18-6-5-13-30(37)29-23-40-42-41(24-29)48-39-22-28-12-4-2-10-26(28)20-34(39)32-15-8-17-36(44(32)48)45(42)35-16-7-14-31-33-19-25-9-1-3-11-27(25)21-38(33)47(40)43(31)35/h1-24H
• InChIKey: UOXJLMDVXQMPOP-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.50
LogP ≤ 5	9.14
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 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The IUPAC name of 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene (CID 162480662) is 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene.

What is the SMILES notation for 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The canonical SMILES for 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene is Fc1ccccc1-c1cc2c3c(c1)-n1c4cc5ccccc5cc4c4cccc(c41)B3c1cccc3c4cc5ccccc5cc4n-2c13.

What is the InChIKey of 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The InChIKey is UOXJLMDVXQMPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24BFN2/c46-37-18-6-5-13-30(37)29-23-40-42-41(24-29)48-39-22-28-12-4-2-10-26(28)20-34(39)32-15-8-17-36(44(32)48)45(42)35-16-7-14-31-33-19-25-9-1-3-11-27(25)21-38(33)47(40)43(31)35/h1-24H.

What are the key properties of 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene has a molecular weight of 610.50 g/mol, XLogP of 9.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2-fluorophenyl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene is sourced from PubChem (CID 162480662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).