17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene

C174H112B4N12 — CID 158491524

About 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene

17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene (PubChem CID 158491524) has the molecular formula C174H112B4N12 and a molecular weight of 2414.14 g/mol. Its IUPAC name is 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene.

Molecular Properties

• Compound Name: 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene
• PubChem CID: 158491524
• Molecular Formula: C174H112B4N12
• Molecular Weight: 2414.14 g/mol
• Exact Mass: 2412.95
• IUPAC Name: 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4c(c21)N(c1ccccc1)c1cccc2c1B4c1c(cc4c5c6c(cc4c1N2c1ccccc1)N(c1ccccc1)c1cc2c(c4c1B6c1c(cccc1N5c1ccccc1)N4c1ccccc1)C(C)(C)c1ccccc1-2)N3c1ccccc1.c1ccc(N2c3cc4ccccc4c4c3B3c5c(cc6ccccc6c5N4c4ccccc4)N(c4ccccc4)c4c3c2cc2c3c5c(cc42)N(c2ccccc2)c2cc4ccccc4c4c2B5c2c(cc5ccccc5c2N4c2ccccc2)N3c2ccccc2)cc1
• InChI: InChI=1S/C88H60B2N6.C86H52B2N6/c1-87(2)65-43-25-23-41-59(65)61-49-71-81-85(75(61)87)95(57-37-19-9-20-38-57)69-47-27-45-67-77(69)89(81)79-73(91(71)53-29-11-5-12-30-53)51-64-63(83(79)93(67)55-33-15-7-16-34-55)52-74-80-84(64)94(56-35-17-8-18-36-56)68-46-28-48-70-78(68)90(80)82-72(92(74)54-31-13-6-14-32-54)50-62-60-42-24-26-44-66(60)88(3,4)76(62)86(82)96(70)58-39-21-10-22-40-58;1-7-31-57(32-8-1)89-69-47-53-27-19-23-43-63(53)81-75(69)87-77-71(49-55-29-21-25-45-65(55)83(77)93(81)61-39-15-5-16-40-61)91(59-35-11-3-12-36-59)85-68-52-74-80-86(67(68)51-73(89)79(85)87)92(60-37-13-4-14-38-60)72-50-56-30-22-26-46-66(56)84-78(72)88(80)76-70(90(74)58-33-9-2-10-34-58)48-54-28-20-24-44-64(54)82(76)94(84)62-41-17-6-18-42-62/h5-52H,1-4H3;1-52H
• InChIKey: HITGBDHAIHBANZ-UHFFFAOYSA-N
• XLogP: 38.37
• TPSA: 38.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2414.14
LogP ≤ 5	38.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene?

The IUPAC name of 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene (CID 158491524) is 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene.

What is the SMILES notation for 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene?

The canonical SMILES for 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene is CC1(C)c2ccccc2-c2cc3c4c(c21)N(c1ccccc1)c1cccc2c1B4c1c(cc4c5c6c(cc4c1N2c1ccccc1)N(c1ccccc1)c1cc2c(c4c1B6c1c(cccc1N5c1ccccc1)N4c1ccccc1)C(C)(C)c1ccccc1-2)N3c1ccccc1.c1ccc(N2c3cc4ccccc4c4c3B3c5c(cc6ccccc6c5N4c4ccccc4)N(c4ccccc4)c4c3c2cc2c3c5c(cc42)N(c2ccccc2)c2cc4ccccc4c4c2B5c2c(cc5ccccc5c2N4c2ccccc2)N3c2ccccc2)cc1.

What is the InChIKey of 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene?

The InChIKey is HITGBDHAIHBANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H60B2N6.C86H52B2N6/c1-87(2)65-43-25-23-41-59(65)61-49-71-81-85(75(61)87)95(57-37-19-9-20-38-57)69-47-27-45-67-77(69)89(81)79-73(91(71)53-29-11-5-12-30-53)51-64-63(83(79)93(67)55-33-15-7-16-34-55)52-74-80-84(64)94(56-35-17-8-18-36-56)68-46-28-48-70-78(68)90(80)82-72(92(74)54-31-13-6-14-32-54)50-62-60-42-24-26-44-66(60)88(3,4)76(62)86(82)96(70)58-39-21-10-22-40-58;1-7-31-57(32-8-1)89-69-47-53-27-19-23-43-63(53)81-75(69)87-77-71(49-55-29-21-25-45-65(55)83(77)93(81)61-39-15-5-16-40-61)91(59-35-11-3-12-36-59)85-68-52-74-80-86(67(68)51-73(89)79(85)87)92(60-37-13-4-14-38-60)72-50-56-30-22-26-46-66(56)84-78(72)88(80)76-70(90(74)58-33-9-2-10-34-58)48-54-28-20-24-44-64(54)82(76)94(84)62-41-17-6-18-42-62/h5-52H,1-4H3;1-52H.

What are the key properties of 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene?

17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene has a molecular weight of 2414.14 g/mol, XLogP of 38.37, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene is sourced from PubChem (CID 158491524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).