7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene

C53H31BN2O — CID 174016777

About 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene

7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene (PubChem CID 174016777) has the molecular formula C53H31BN2O and a molecular weight of 722.66 g/mol. Its IUPAC name is 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene.

Molecular Properties

• Compound Name: 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene
• PubChem CID: 174016777
• Molecular Formula: C53H31BN2O
• Molecular Weight: 722.66 g/mol
• Exact Mass: 722.25
• IUPAC Name: 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3N3c4c(cccc42)B2c4c(cc5c(oc6ccccc65)c43)-c3cccc4c5cc6ccccc6cc5n2c34)cc1
• InChI: InChI=1S/C53H31BN2O/c1-3-17-34(18-4-1)53(35-19-5-2-6-20-35)42-24-10-11-27-45(42)55-50-43(53)25-14-26-44(50)54-48-40(31-41-36-21-9-12-28-47(36)57-52(41)51(48)55)38-23-13-22-37-39-29-32-15-7-8-16-33(32)30-46(39)56(54)49(37)38/h1-31H
• InChIKey: HWBWGEWHWKKLEW-UHFFFAOYSA-N
• XLogP: 11.96
• 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	722.66
LogP ≤ 5	11.96
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 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene?

The IUPAC name of 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene (CID 174016777) is 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene.

What is the SMILES notation for 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene?

The canonical SMILES for 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene is c1ccc(C2(c3ccccc3)c3ccccc3N3c4c(cccc42)B2c4c(cc5c(oc6ccccc65)c43)-c3cccc4c5cc6ccccc6cc5n2c34)cc1.

What is the InChIKey of 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene?

The InChIKey is HWBWGEWHWKKLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31BN2O/c1-3-17-34(18-4-1)53(35-19-5-2-6-20-35)42-24-10-11-27-45(42)55-50-43(53)25-14-26-44(50)54-48-40(31-41-36-21-9-12-28-47(36)57-52(41)51(48)55)38-23-13-22-37-39-29-32-15-7-8-16-33(32)30-46(39)56(54)49(37)38/h1-31H.

What are the key properties of 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene?

7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene has a molecular weight of 722.66 g/mol, XLogP of 11.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-diphenyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene is sourced from PubChem (CID 174016777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).