15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene

C95H79B3N4O2S2 — CID 162713711

About 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene

15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene (PubChem CID 162713711) has the molecular formula C95H79B3N4O2S2 and a molecular weight of 1405.27 g/mol. Its IUPAC name is 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene.

Molecular Properties

• Compound Name: 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene
• PubChem CID: 162713711
• Molecular Formula: C95H79B3N4O2S2
• Molecular Weight: 1405.27 g/mol
• Exact Mass: 1404.59
• IUPAC Name: 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene
• SMILES: Cc1cc(C)c(N2c3cc(-c4c(C)cccc4C)cc4c3B(c3sc5c(c32)N(c2ccccc2)c2cc(-c3c(C)cccc3C)cc3c2B5c2ccccc2O3)c2sc3c(c2N4c2c(C)cc(C)cc2C)N(c2c(C)cc(C)cc2C)c2cc(-c4c(C)cccc4C)cc4c2B3c2ccccc2O4)c(C)c1
• InChI: InChI=1S/C95H79B3N4O2S2/c1-50-38-59(10)85(60(11)39-50)100-71-44-65(79-53(4)26-23-27-54(79)5)45-72-82(71)98(94-89(100)88-92(105-94)96-69-34-19-21-36-75(69)103-77-48-66(80-55(6)28-24-29-56(80)7)46-73(83(77)96)99(88)68-32-17-16-18-33-68)95-91(101(72)86-61(12)40-51(2)41-62(86)13)90-93(106-95)97-70-35-20-22-37-76(70)104-78-49-67(81-57(8)30-25-31-58(81)9)47-74(84(78)97)102(90)87-63(14)42-52(3)43-64(87)15/h16-49H,1-15H3
• InChIKey: GUOHVVVMLFCCIP-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 31.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1405.27
LogP ≤ 5	20.33
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)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene?

The IUPAC name of 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene (CID 162713711) is 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene.

What is the SMILES notation for 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene?

The canonical SMILES for 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene is Cc1cc(C)c(N2c3cc(-c4c(C)cccc4C)cc4c3B(c3sc5c(c32)N(c2ccccc2)c2cc(-c3c(C)cccc3C)cc3c2B5c2ccccc2O3)c2sc3c(c2N4c2c(C)cc(C)cc2C)N(c2c(C)cc(C)cc2C)c2cc(-c4c(C)cccc4C)cc4c2B3c2ccccc2O4)c(C)c1.

What is the InChIKey of 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene?

The InChIKey is GUOHVVVMLFCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H79B3N4O2S2/c1-50-38-59(10)85(60(11)39-50)100-71-44-65(79-53(4)26-23-27-54(79)5)45-72-82(71)98(94-89(100)88-92(105-94)96-69-34-19-21-36-75(69)103-77-48-66(80-55(6)28-24-29-56(80)7)46-73(83(77)96)99(88)68-32-17-16-18-33-68)95-91(101(72)86-61(12)40-51(2)41-62(86)13)90-93(106-95)97-70-35-20-22-37-76(70)104-78-49-67(81-57(8)30-25-31-58(81)9)47-74(84(78)97)102(90)87-63(14)42-52(3)43-64(87)15/h16-49H,1-15H3.

What are the key properties of 15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene?

15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene has a molecular weight of 1405.27 g/mol, XLogP of 20.33, 7 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)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-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(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene is sourced from PubChem (CID 162713711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).