22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene

C42H22B2N2OS — CID 174026050

About 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene

22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene (PubChem CID 174026050) has the molecular formula C42H22B2N2OS and a molecular weight of 624.34 g/mol. Its IUPAC name is 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene.

Molecular Properties

• Compound Name: 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene
• PubChem CID: 174026050
• Molecular Formula: C42H22B2N2OS
• Molecular Weight: 624.34 g/mol
• Exact Mass: 624.16
• IUPAC Name: 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene
• SMILES: c1ccc2c(c1)Oc1c3c(c4c5c1-n1c6ccccc6c6cccc(c61)B5c1ccccc1S4)-n1c4ccccc4c4cccc(c41)B23
• InChI: InChI=1S/C42H22B2N2OS/c1-5-19-31-23(11-1)25-13-10-18-30-37(25)45(31)39-36-42(48-34-22-8-4-16-28(34)44(30)36)40-35-41(39)47-33-21-7-3-15-27(33)43(35)29-17-9-14-26-24-12-2-6-20-32(24)46(40)38(26)29/h1-22H
• InChIKey: GXLHZCFZMBMUAE-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 19.09 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.34
LogP ≤ 5	6.11
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 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene?

The IUPAC name of 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene (CID 174026050) is 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene.

What is the SMILES notation for 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene?

The canonical SMILES for 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene is c1ccc2c(c1)Oc1c3c(c4c5c1-n1c6ccccc6c6cccc(c61)B5c1ccccc1S4)-n1c4ccccc4c4cccc(c41)B23.

What is the InChIKey of 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene?

The InChIKey is GXLHZCFZMBMUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22B2N2OS/c1-5-19-31-23(11-1)25-13-10-18-30-37(25)45(31)39-36-42(48-34-22-8-4-16-28(34)44(30)36)40-35-41(39)47-33-21-7-3-15-27(33)43(35)29-17-9-14-26-24-12-2-6-20-32(24)46(40)38(26)29/h1-22H.

What are the key properties of 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene?

22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene has a molecular weight of 624.34 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-oxa-44-thia-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene is sourced from PubChem (CID 174026050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).