20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene

C52H31BN2OS — CID 174141573

About 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene

20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene (PubChem CID 174141573) has the molecular formula C52H31BN2OS and a molecular weight of 742.71 g/mol. Its IUPAC name is 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene.

Molecular Properties

• Compound Name: 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene
• PubChem CID: 174141573
• Molecular Formula: C52H31BN2OS
• Molecular Weight: 742.71 g/mol
• Exact Mass: 742.23
• IUPAC Name: 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene
• SMILES: c1ccc(S2(c3ccccc3)c3ccccc3N3c4cc5oc6ccccc6c5c5c4B(c4cccc2c43)n2c3cc4ccccc4cc3c3cccc-5c32)cc1
• InChI: InChI=1S/C52H31BN2OS/c1-3-17-34(18-4-1)57(35-19-5-2-6-20-35)46-27-12-10-25-41(46)54-43-31-45-48(37-21-9-11-26-44(37)56-45)49-38-23-13-22-36-39-29-32-15-7-8-16-33(32)30-42(39)55(51(36)38)53(50(43)49)40-24-14-28-47(57)52(40)54/h1-31H
• InChIKey: ZMZNXWWUIHASQI-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.71
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene?

The IUPAC name of 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene (CID 174141573) is 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene.

What is the SMILES notation for 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene?

The canonical SMILES for 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene is c1ccc(S2(c3ccccc3)c3ccccc3N3c4cc5oc6ccccc6c5c5c4B(c4cccc2c43)n2c3cc4ccccc4cc3c3cccc-5c32)cc1.

What is the InChIKey of 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene?

The InChIKey is ZMZNXWWUIHASQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BN2OS/c1-3-17-34(18-4-1)57(35-19-5-2-6-20-35)46-27-12-10-25-41(46)54-43-31-45-48(37-21-9-11-26-44(37)56-45)49-38-23-13-22-36-39-29-32-15-7-8-16-33(32)30-42(39)55(51(36)38)53(50(43)49)40-24-14-28-47(57)52(40)54/h1-31H.

What are the key properties of 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene?

20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene has a molecular weight of 742.71 g/mol, XLogP of 12.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-diphenyl-9-oxa-20λ4-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.03,8.012,43.014,19.028,37.030,35.025,45.042,44]pentatetraconta-1(43),2(10),3,5,7,11,14,16,18,21,23,25(45),28,30,32,34,36,38(44),39,41-icosaene is sourced from PubChem (CID 174141573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).