15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene

C86H68B3N3O3S2 — CID 162713706

About 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene

15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene (PubChem CID 162713706) has the molecular formula C86H68B3N3O3S2 and a molecular weight of 1288.08 g/mol. Its IUPAC name is 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene.

Molecular Properties

• Compound Name: 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene
• PubChem CID: 162713706
• Molecular Formula: C86H68B3N3O3S2
• Molecular Weight: 1288.08 g/mol
• Exact Mass: 1287.50
• IUPAC Name: 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene
• SMILES: Cc1cc(C)c(N2c3cc(-c4c(C)cccc4C)cc4c3B(c3ccccc3O4)c3sc4c(c32)Oc2cc(-c3c(C)cccc3C)cc3c2B4c2sc4c(c2N3c2c(C)cc(C)cc2C)N(c2ccccc2)c2cc(-c3c(C)cccc3C)cc3c2B4c2ccccc2O3)c(C)c1
• InChI: InChI=1S/C86H68B3N3O3S2/c1-45-35-53(9)77(54(10)36-45)91-65-41-59(73-51(7)27-22-28-52(73)8)44-70-76(65)89(84-80(91)79-83(96-84)87-61-31-16-18-33-66(61)93-68-42-57(71-47(3)23-20-24-48(71)4)39-63(74(68)87)90(79)60-29-14-13-15-30-60)86-82(95-70)81-85(97-86)88-62-32-17-19-34-67(62)94-69-43-58(72-49(5)25-21-26-50(72)6)40-64(75(69)88)92(81)78-55(11)37-46(2)38-56(78)12/h13-44H,1-12H3
• InChIKey: MVLSTNQKYHTLAR-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 37.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1288.08
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene?

The IUPAC name of 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene (CID 162713706) is 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene.

What is the SMILES notation for 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene?

The canonical SMILES for 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene is Cc1cc(C)c(N2c3cc(-c4c(C)cccc4C)cc4c3B(c3ccccc3O4)c3sc4c(c32)Oc2cc(-c3c(C)cccc3C)cc3c2B4c2sc4c(c2N3c2c(C)cc(C)cc2C)N(c2ccccc2)c2cc(-c3c(C)cccc3C)cc3c2B4c2ccccc2O3)c(C)c1.

What is the InChIKey of 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene?

The InChIKey is MVLSTNQKYHTLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H68B3N3O3S2/c1-45-35-53(9)77(54(10)36-45)91-65-41-59(73-51(7)27-22-28-52(73)8)44-70-76(65)89(84-80(91)79-83(96-84)87-61-31-16-18-33-66(61)93-68-42-57(71-47(3)23-20-24-48(71)4)39-63(74(68)87)90(79)60-29-14-13-15-30-60)86-82(95-70)81-85(97-86)88-62-32-17-19-34-67(62)94-69-43-58(72-49(5)25-21-26-50(72)6)40-64(75(69)88)92(81)78-55(11)37-46(2)38-56(78)12/h13-44H,1-12H3.

What are the key properties of 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene?

15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene has a molecular weight of 1288.08 g/mol, XLogP of 17.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene is sourced from PubChem (CID 162713706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).