2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene

C42H23BN2 — CID 153454510

About 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene

2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene (PubChem CID 153454510) has the molecular formula C42H23BN2 and a molecular weight of 566.47 g/mol. Its IUPAC name is 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene.

Molecular Properties

• Compound Name: 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene
• PubChem CID: 153454510
• Molecular Formula: C42H23BN2
• Molecular Weight: 566.47 g/mol
• Exact Mass: 566.20
• IUPAC Name: 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene
• SMILES: c1cc2c3c(c1)-n1c4c(cccc4c4c5ccccc5c5ccccc5c41)B3c1cccc3c4cc5ccccc5cc4n-2c13
• InChI: InChI=1S/C42H23BN2/c1-2-11-25-23-37-32(22-24(25)10-1)30-16-7-18-33-40(30)44(37)35-20-9-21-36-39(35)43(33)34-19-8-17-31-38-28-14-5-3-12-26(28)27-13-4-6-15-29(27)42(38)45(36)41(31)34/h1-23H
• InChIKey: ULUQHUPANIXPGX-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene?

The IUPAC name of 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene (CID 153454510) is 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene.

What is the SMILES notation for 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene?

The canonical SMILES for 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene is c1cc2c3c(c1)-n1c4c(cccc4c4c5ccccc5c5ccccc5c41)B3c1cccc3c4cc5ccccc5cc4n-2c13.

What is the InChIKey of 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene?

The InChIKey is ULUQHUPANIXPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23BN2/c1-2-11-25-23-37-32(22-24(25)10-1)30-16-7-18-33-40(30)44(37)35-20-9-21-36-39(35)43(33)34-19-8-17-31-38-28-14-5-3-12-26(28)27-13-4-6-15-29(27)42(38)45(36)41(31)34/h1-23H.

What are the key properties of 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene?

2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene has a molecular weight of 566.47 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,38-diaza-22-boradodecacyclo[20.20.1.12,17.123,27.03,16.04,9.010,15.028,37.030,35.039,43.021,45.038,44]pentatetraconta-1(42),3(16),4,6,8,10,12,14,17,19,21(45),23(44),24,26,28,30,32,34,36,39(43),40-henicosaene is sourced from PubChem (CID 153454510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).