16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene

C54H32B2N4O — CID 168813517

About 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene

16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene (PubChem CID 168813517) has the molecular formula C54H32B2N4O and a molecular weight of 774.50 g/mol. Its IUPAC name is 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene.

Molecular Properties

• Compound Name: 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene
• PubChem CID: 168813517
• Molecular Formula: C54H32B2N4O
• Molecular Weight: 774.50 g/mol
• Exact Mass: 774.28
• IUPAC Name: 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4cccc5c4N4c6c3c2cc2c6B(c3ccccc3N2c2ccccc2)c2cc3oc6ccccc6c3c(c24)N5c2ccccc2)cc1
• InChI: InChI=1S/C54H32B2N4O/c1-4-17-33(18-5-1)57-41-27-13-11-24-37(41)55-39-26-16-29-43-51(39)60-52-40(31-47-48(36-23-10-15-30-46(36)61-47)53(52)59(43)35-21-8-3-9-22-35)56-38-25-12-14-28-42(38)58(34-19-6-2-7-20-34)45-32-44(57)49(55)54(60)50(45)56/h1-32H
• InChIKey: OGMRFTSTTRSAFU-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.50
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene?

The IUPAC name of 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene (CID 168813517) is 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene.

What is the SMILES notation for 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene?

The canonical SMILES for 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene is c1ccc(N2c3ccccc3B3c4cccc5c4N4c6c3c2cc2c6B(c3ccccc3N2c2ccccc2)c2cc3oc6ccccc6c3c(c24)N5c2ccccc2)cc1.

What is the InChIKey of 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene?

The InChIKey is OGMRFTSTTRSAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32B2N4O/c1-4-17-33(18-5-1)57-41-27-13-11-24-37(41)55-39-26-16-29-43-51(39)60-52-40(31-47-48(36-23-10-15-30-46(36)61-47)53(52)59(43)35-21-8-3-9-22-35)56-38-25-12-14-28-42(38)58(34-19-6-2-7-20-34)45-32-44(57)49(55)54(60)50(45)56/h1-32H.

What are the key properties of 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene?

16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene has a molecular weight of 774.50 g/mol, XLogP of 10.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16,29,33-triphenyl-7-oxa-2,16,29,33-tetraza-22,40-diboradodecacyclo[20.19.1.12,17.03,15.04,40.06,14.08,13.023,28.030,42.032,41.034,39.021,43]tritetraconta-1(42),3(15),4,6(14),8,10,12,17,19,21(43),23,25,27,30,32(41),34,36,38-octadecaene is sourced from PubChem (CID 168813517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).