23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

C42H22B2N2S2 — CID 157389739

About 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (PubChem CID 157389739) has the molecular formula C42H22B2N2S2 and a molecular weight of 640.41 g/mol. Its IUPAC name is 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.

Molecular Properties

• Compound Name: 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
• PubChem CID: 157389739
• Molecular Formula: C42H22B2N2S2
• Molecular Weight: 640.41 g/mol
• Exact Mass: 640.14
• IUPAC Name: 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
• SMILES: c1ccc2c(c1)B1c3cc4c(cc3Sc3ccc5c6ccccc6n-2c5c31)Sc1ccc2c3ccccc3n3c2c1B4c1ccccc1-3
• InChI: InChI=1S/C42H22B2N2S2/c1-5-13-31-23(9-1)25-17-19-35-39-41(25)45(31)33-15-7-3-11-27(33)43(39)29-21-30-38(22-37(29)47-35)48-36-20-18-26-24-10-2-6-14-32(24)46-34-16-8-4-12-28(34)44(30)40(36)42(26)46/h1-22H
• InChIKey: HDPYXMZTQLTIKN-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.41
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The IUPAC name of 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (CID 157389739) is 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.

What is the SMILES notation for 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The canonical SMILES for 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is c1ccc2c(c1)B1c3cc4c(cc3Sc3ccc5c6ccccc6n-2c5c31)Sc1ccc2c3ccccc3n3c2c1B4c1ccccc1-3.

What is the InChIKey of 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

The InChIKey is HDPYXMZTQLTIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22B2N2S2/c1-5-13-31-23(9-1)25-17-19-35-39-41(25)45(31)33-15-7-3-11-27(33)43(39)29-21-30-38(22-37(29)47-35)48-36-20-18-26-24-10-2-6-14-32(24)46-34-16-8-4-12-28(34)44(30)40(36)42(26)46/h1-22H.

What are the key properties of 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?

23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene has a molecular weight of 640.41 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is sourced from PubChem (CID 157389739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).