18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

C109H76B3N7O2S2 — CID 162713877

About 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (PubChem CID 162713877) has the molecular formula C109H76B3N7O2S2 and a molecular weight of 1612.42 g/mol. Its IUPAC name is 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

Molecular Properties

• Compound Name: 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
• PubChem CID: 162713877
• Molecular Formula: C109H76B3N7O2S2
• Molecular Weight: 1612.42 g/mol
• Exact Mass: 1611.58
• IUPAC Name: 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
• SMILES: Cc1cc(C)c(N2c3cc4c(cc3B3c5sc6ccccc6c5Oc5cc(-n6c7ccccc7c7ccccc76)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(-n6c7ccccc7c7ccccc76)cc(c32)N4c2c(C)cc(C)cc2C)Nc2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2sc4ccccc4c2O3)c(C)c1
• InChI: InChI=1S/C109H76B3N7O2S2/c1-58-42-61(4)103(62(5)43-58)117-90-56-82-78(111-100-83(113-82)48-67(52-96(100)120-106-76-32-16-24-40-98(76)122-108(106)111)114-84-34-18-10-26-70(84)71-27-11-19-35-85(71)114)54-79(90)110-80-55-81-92(57-91(80)118(104-63(6)44-59(2)45-64(104)7)94-50-68(49-93(117)101(94)110)115-86-36-20-12-28-72(86)73-29-13-21-37-87(73)115)119(105-65(8)46-60(3)47-66(105)9)95-51-69(116-88-38-22-14-30-74(88)75-31-15-23-39-89(75)116)53-97-102(95)112(81)109-107(121-97)77-33-17-25-41-99(77)123-109/h10-57,113H,1-9H3
• InChIKey: GUUJUOKHDLSAMT-UHFFFAOYSA-N
• XLogP: 23.35
• TPSA: 55.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.42
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The IUPAC name of 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (CID 162713877) is 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

What is the SMILES notation for 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The canonical SMILES for 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is Cc1cc(C)c(N2c3cc4c(cc3B3c5sc6ccccc6c5Oc5cc(-n6c7ccccc7c7ccccc76)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(-n6c7ccccc7c7ccccc76)cc(c32)N4c2c(C)cc(C)cc2C)Nc2cc(-n3c4ccccc4c4ccccc43)cc3c2B5c2sc4ccccc4c2O3)c(C)c1.

What is the InChIKey of 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The InChIKey is GUUJUOKHDLSAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H76B3N7O2S2/c1-58-42-61(4)103(62(5)43-58)117-90-56-82-78(111-100-83(113-82)48-67(52-96(100)120-106-76-32-16-24-40-98(76)122-108(106)111)114-84-34-18-10-26-70(84)71-27-11-19-35-85(71)114)54-79(90)110-80-55-81-92(57-91(80)118(104-63(6)44-59(2)45-64(104)7)94-50-68(49-93(117)101(94)110)115-86-36-20-12-28-72(86)73-29-13-21-37-87(73)115)119(105-65(8)46-60(3)47-66(105)9)95-51-69(116-88-38-22-14-30-74(88)75-31-15-23-39-89(75)116)53-97-102(95)112(81)109-107(121-97)77-33-17-25-41-99(77)123-109/h10-57,113H,1-9H3.

What are the key properties of 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene has a molecular weight of 1612.42 g/mol, XLogP of 23.35, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28,38-tri(carbazol-9-yl)-21,25,31-tris(2,4,6-trimethylphenyl)-15,41-dioxa-7,49-dithia-21,25,31,35-tetraza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is sourced from PubChem (CID 162713877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).