2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene

C82H48B2N8S — CID 174141351

About 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene

2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene (PubChem CID 174141351) has the molecular formula C82H48B2N8S and a molecular weight of 1199.03 g/mol. Its IUPAC name is 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene.

Molecular Properties

• Compound Name: 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene
• PubChem CID: 174141351
• Molecular Formula: C82H48B2N8S
• Molecular Weight: 1199.03 g/mol
• Exact Mass: 1198.39
• IUPAC Name: 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene
• SMILES: c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cccc5c2N4c2c(ccc4c2B3c2sc3c6c2N4c2ccccc2N6c2ccc4c6c2B3c2ccc(-c3ccccc3)c3c2N6c2c(cccc2N3c2ccccc2)N4c2ccccc2)N5c2ccccc2)cc1
• InChI: InChI=1S/C82H48B2N8S/c1-7-23-49(24-8-1)51-47-58-73-69(48-51)87(54-31-15-5-16-32-54)65-39-21-37-63-75(65)91(73)77-67(85(63)52-27-11-3-12-28-52)45-44-62-71(77)84(58)82-80-79-81(93-82)83-57-42-41-56(50-25-9-2-10-26-50)72-74(57)92-76-64(38-22-40-66(76)88(72)55-33-17-6-18-34-55)86(53-29-13-4-14-30-53)68-46-43-61(70(83)78(68)92)89(79)59-35-19-20-36-60(59)90(62)80/h1-48H
• InChIKey: ZLPILRIZRCHBLK-UHFFFAOYSA-N
• XLogP: 18.69
• TPSA: 25.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1199.03
LogP ≤ 5	18.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene?

The IUPAC name of 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene (CID 174141351) is 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene.

What is the SMILES notation for 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene?

The canonical SMILES for 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene is c1ccc(-c2cc3c4c(c2)N(c2ccccc2)c2cccc5c2N4c2c(ccc4c2B3c2sc3c6c2N4c2ccccc2N6c2ccc4c6c2B3c2ccc(-c3ccccc3)c3c2N6c2c(cccc2N3c2ccccc2)N4c2ccccc2)N5c2ccccc2)cc1.

What is the InChIKey of 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene?

The InChIKey is ZLPILRIZRCHBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H48B2N8S/c1-7-23-49(24-8-1)51-47-58-73-69(48-51)87(54-31-15-5-16-32-54)65-39-21-37-63-75(65)91(73)77-67(85(63)52-27-11-3-12-28-52)45-44-62-71(77)84(58)82-80-79-81(93-82)83-57-42-41-56(50-25-9-2-10-26-50)72-74(57)92-76-64(38-22-40-66(76)88(72)55-33-17-6-18-34-55)86(53-29-13-4-14-30-53)68-46-43-61(70(83)78(68)92)89(79)59-35-19-20-36-60(59)90(62)80/h1-48H.

What are the key properties of 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene?

2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene has a molecular weight of 1199.03 g/mol, XLogP of 18.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,19,25,27,47,50-hexakis-phenyl-56-thia-2,7,14,19,25,32,43,50-octaza-35,40-diboraheptadecacyclo[41.11.1.120,24.136,39.03,42.06,41.07,38.08,13.014,37.015,34.018,33.026,31.030,35.040,45.044,49.051,55.032,57]heptapentaconta-1(55),3(42),4,6(41),8,10,12,15(34),16,18(33),20(57),21,23,26,28,30,36,38,44(49),45,47,51,53-tricosaene is sourced from PubChem (CID 174141351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).