11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene

C78H48B2N4 — CID 169287110

About 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene

11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene (PubChem CID 169287110) has the molecular formula C78H48B2N4 and a molecular weight of 1062.89 g/mol. Its IUPAC name is 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene.

Molecular Properties

• Compound Name: 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene
• PubChem CID: 169287110
• Molecular Formula: C78H48B2N4
• Molecular Weight: 1062.89 g/mol
• Exact Mass: 1062.41
• IUPAC Name: 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene
• SMILES: c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5c(cccc53)-c3c5c6ccccc6n6c5c(c5c7ccccc7n4c35)-c3cccc4c3B6c3ccc(-c5ccccc5)cc3N4c3cccc(-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C78H48B2N4/c1-5-21-49(22-6-1)53-29-17-31-57(45-53)81-67-39-19-35-61-73-71-60-34-14-16-38-66(60)84-78(71)74(72-59-33-13-15-37-65(59)83(77(72)73)79(75(61)67)63-43-41-55(47-69(63)81)51-25-9-3-10-26-51)62-36-20-40-68-76(62)80(84)64-44-42-56(52-27-11-4-12-28-52)48-70(64)82(68)58-32-18-30-54(46-58)50-23-7-2-8-24-50/h1-48H
• InChIKey: NYZQCMZZESEPDB-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.89
LogP ≤ 5	17.41
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 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene?

The IUPAC name of 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene (CID 169287110) is 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene.

What is the SMILES notation for 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene?

The canonical SMILES for 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene is c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5c(cccc53)-c3c5c6ccccc6n6c5c(c5c7ccccc7n4c35)-c3cccc4c3B6c3ccc(-c5ccccc5)cc3N4c3cccc(-c4ccccc4)c3)c2)cc1.

What is the InChIKey of 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene?

The InChIKey is NYZQCMZZESEPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48B2N4/c1-5-21-49(22-6-1)53-29-17-31-57(45-53)81-67-39-19-35-61-73-71-60-34-14-16-38-66(60)84-78(71)74(72-59-33-13-15-37-65(59)83(77(72)73)79(75(61)67)63-43-41-55(47-69(63)81)51-25-9-3-10-26-51)62-36-20-40-68-76(62)80(84)64-44-42-56(52-27-11-4-12-28-52)48-70(64)82(68)58-32-18-30-54(46-58)50-23-7-2-8-24-50/h1-48H.

What are the key properties of 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene?

11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene has a molecular weight of 1062.89 g/mol, XLogP of 17.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,33-diphenyl-8,30-bis(3-phenylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1,3(48),4,6,9(14),10,12,17,19,21,23(47),24(45),25(46),26,28,31(36),32,34,39,41,43-henicosaene is sourced from PubChem (CID 169287110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).