18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene

C50H38B2N2O2 — CID 176851754

About 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene

18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene (PubChem CID 176851754) has the molecular formula C50H38B2N2O2 and a molecular weight of 720.49 g/mol. Its IUPAC name is 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene.

Molecular Properties

• Compound Name: 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene
• PubChem CID: 176851754
• Molecular Formula: C50H38B2N2O2
• Molecular Weight: 720.49 g/mol
• Exact Mass: 720.31
• IUPAC Name: 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccccc6c6cccc1c63)Oc1ccc(C(C)(C)C)cc1B5c1cccc3c5ccccc5n-4c13)O2
• InChI: InChI=1S/C50H38B2N2O2/c1-49(2,3)27-21-23-39-35(25-27)51-33-17-11-15-31-29-13-7-9-19-37(29)53(43(31)33)45-41(51)47(55-39)46-42-48(45)56-40-24-22-28(50(4,5)6)26-36(40)52(42)34-18-12-16-32-30-14-8-10-20-38(30)54(46)44(32)34/h7-26H,1-6H3
• InChIKey: VJWBUIMNESKWJE-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.49
LogP ≤ 5	8.35
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 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene?

The IUPAC name of 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene (CID 176851754) is 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene.

What is the SMILES notation for 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene?

The canonical SMILES for 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene is CC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccccc6c6cccc1c63)Oc1ccc(C(C)(C)C)cc1B5c1cccc3c5ccccc5n-4c13)O2.

What is the InChIKey of 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene?

The InChIKey is VJWBUIMNESKWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38B2N2O2/c1-49(2,3)27-21-23-39-35(25-27)51-33-17-11-15-31-29-13-7-9-19-37(29)53(43(31)33)45-41(51)47(55-39)46-42-48(45)56-40-24-22-28(50(4,5)6)26-36(40)52(42)34-18-12-16-32-30-14-8-10-20-38(30)54(46)44(32)34/h7-26H,1-6H3.

What are the key properties of 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene?

18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene has a molecular weight of 720.49 g/mol, XLogP of 8.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,40-ditert-butyl-22,44-dioxa-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(21),17,19,23,26,28,30,32,34,36(46),38(43),39,41-henicosaene is sourced from PubChem (CID 176851754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).