24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene

C138H117B2N5 — CID 171745565

About 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene

24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene (PubChem CID 171745565) has the molecular formula C138H117B2N5 and a molecular weight of 1875.16 g/mol. Its IUPAC name is 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene.

Molecular Properties

• Compound Name: 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene
• PubChem CID: 171745565
• Molecular Formula: C138H117B2N5
• Molecular Weight: 1875.16 g/mol
• Exact Mass: 1874.00
• IUPAC Name: 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1ccccc1B3c1cc3c4cc1N2c1cc(C(C)(C)C)cc(c1)C(C)(C)c1c(C(C)(C)C)cc(-c2ccccc2)c(c1-c1ccccc1)N4c1cc(-c2cccc4c2C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cc2c1B3c1ccccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C138H117B2N5/c1-132(2,3)89-71-90(133(4,5)6)74-94(73-89)142-117-67-42-38-63-111(117)139-114-82-113-119-83-120(114)145(122-70-88(69-121(142)128(122)139)97-58-44-59-103-100-55-32-37-62-109(100)138(126(97)103)107-60-35-30-53-98(107)99-54-31-36-61-108(99)138)131-106(86-49-26-20-27-50-86)81-110(136(13,14)15)127(125(131)87-51-28-21-29-52-87)137(16,17)93-72-91(134(7,8)9)75-95(76-93)143(119)123-79-96(141-115-65-40-33-56-101(115)102-57-34-41-66-116(102)141)80-124-129(123)140(113)112-64-39-43-68-118(112)144(124)130-104(84-45-22-18-23-46-84)77-92(135(10,11)12)78-105(130)85-47-24-19-25-48-85/h18-83H,1-17H3/i33D,34D,40D,41D,56D,57D,65D,66D
• InChIKey: SOISHIYDNZGVTO-YJLYXOKVSA-N
• XLogP: 32.75
• TPSA: 17.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1875.16
LogP ≤ 5	32.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene?

The IUPAC name of 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene (CID 171745565) is 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene.

What is the SMILES notation for 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene?

The canonical SMILES for 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1ccccc1B3c1cc3c4cc1N2c1cc(C(C)(C)C)cc(c1)C(C)(C)c1c(C(C)(C)C)cc(-c2ccccc2)c(c1-c1ccccc1)N4c1cc(-c2cccc4c2C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cc2c1B3c1ccccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene?

The InChIKey is SOISHIYDNZGVTO-YJLYXOKVSA-N. The full InChI is InChI=1S/C138H117B2N5/c1-132(2,3)89-71-90(133(4,5)6)74-94(73-89)142-117-67-42-38-63-111(117)139-114-82-113-119-83-120(114)145(122-70-88(69-121(142)128(122)139)97-58-44-59-103-100-55-32-37-62-109(100)138(126(97)103)107-60-35-30-53-98(107)99-54-31-36-61-108(99)138)131-106(86-49-26-20-27-50-86)81-110(136(13,14)15)127(125(131)87-51-28-21-29-52-87)137(16,17)93-72-91(134(7,8)9)75-95(76-93)143(119)123-79-96(141-115-65-40-33-56-101(115)102-57-34-41-66-116(102)141)80-124-129(123)140(113)112-64-39-43-68-118(112)144(124)130-104(84-45-22-18-23-46-84)77-92(135(10,11)12)78-105(130)85-47-24-19-25-48-85/h18-83H,1-17H3/i33D,34D,40D,41D,56D,57D,65D,66D.

What are the key properties of 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene?

24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene has a molecular weight of 1875.16 g/mol, XLogP of 32.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24,29-ditert-butyl-38-(4-tert-butyl-2,6-diphenylphenyl)-14-(3,5-ditert-butylphenyl)-26,26-dimethyl-35-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-22,47-diphenyl-17-(9,9'-spirobi[fluorene]-1-yl)-14,20,32,38-tetraza-1,7-diboradodecacyclo[31.11.1.12,6.17,15.121,25.127,31.03,32.05,20.08,13.037,45.039,44.019,48]nonatetraconta-2(49),3,5,8,10,12,15(48),16,18,21(47),22,24,27,29,31(46),33,35,37(45),39,41,43-henicosaene is sourced from PubChem (CID 171745565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).