1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene

C44H26B2N2 — CID 174139020

About 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene

1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene (PubChem CID 174139020) has the molecular formula C44H26B2N2 and a molecular weight of 604.33 g/mol. Its IUPAC name is 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene.

Molecular Properties

• Compound Name: 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene
• PubChem CID: 174139020
• Molecular Formula: C44H26B2N2
• Molecular Weight: 604.33 g/mol
• Exact Mass: 604.23
• IUPAC Name: 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene
• SMILES: c1ccc2c(c1)Cc1ccc3c4cc5c(cc4n4c3c1B2c1ccccc1-4)c1ccc2c3c1n5-c1ccccc1B3c1ccccc1C2
• InChI: InChI=1S/C44H26B2N2/c1-3-11-33-25(9-1)21-27-17-19-29-31-23-40-32(24-39(31)47-37-15-7-5-13-35(37)45(33)41(27)43(29)47)30-20-18-28-22-26-10-2-4-12-34(26)46-36-14-6-8-16-38(36)48(40)44(30)42(28)46/h1-20,23-24H,21-22H2
• InChIKey: TYQJKVUOLMKJIC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.33
LogP ≤ 5	5.35
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 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene?

The IUPAC name of 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene (CID 174139020) is 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene.

What is the SMILES notation for 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene?

The canonical SMILES for 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene is c1ccc2c(c1)Cc1ccc3c4cc5c(cc4n4c3c1B2c1ccccc1-4)c1ccc2c3c1n5-c1ccccc1B3c1ccccc1C2.

What is the InChIKey of 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene?

The InChIKey is TYQJKVUOLMKJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26B2N2/c1-3-11-33-25(9-1)21-27-17-19-29-31-23-40-32(24-39(31)47-37-15-7-5-13-35(37)45(33)41(27)43(29)47)30-20-18-28-22-26-10-2-4-12-34(26)46-36-14-6-8-16-38(36)48(40)44(30)42(28)46/h1-20,23-24H,21-22H2.

What are the key properties of 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene?

1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene has a molecular weight of 604.33 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,23-diaza-16,38-diboratridecacyclo[28.14.2.25,8.02,26.04,24.06,23.07,16.010,15.017,22.027,45.032,37.038,46.039,44]octatetraconta-2(26),3,5,7,10,12,14,17,19,21,24,27(45),28,30(46),32,34,36,39,41,43,47-henicosaene is sourced from PubChem (CID 174139020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).