24,29-ditert-butyl-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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

C142H126B2N4 — CID 171745429

About 24,29-ditert-butyl-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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 171745429) has the molecular formula C142H126B2N4 and a molecular weight of 1910.22 g/mol. Its IUPAC name is 24,29-ditert-butyl-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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: 171745429
• Molecular Formula: C142H126B2N4
• Molecular Weight: 1910.22 g/mol
• Exact Mass: 1909.02
• IUPAC Name: 24,29-ditert-butyl-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2ccccc2B4c2cc4c5cc2N3c2cc(c(C(C)(C)C)cc2-c2ccccc2)C(C)(C)c2cc(cc(C(C)(C)C)c2)N5c2cc(-c3cccc5c3C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc3c2B4c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C142H126B2N4/c1-135(2,3)95-69-92(70-96(75-95)136(4,5)6)93-71-127-132-128(72-93)147(133-108(88-49-28-22-29-50-88)79-98(138(10,11)12)80-109(133)89-51-30-23-31-52-89)121-67-44-43-66-118(121)144(132)120-85-119-124-86-125(120)146(127)123-84-116(115(140(16,17)18)83-107(123)87-47-26-21-27-48-87)141(19,20)100-76-97(137(7,8)9)77-101(78-100)145(124)126-73-94(102-60-46-61-106-105-59-38-41-64-114(105)142(130(102)106)112-62-39-36-57-103(112)104-58-37-40-63-113(104)142)74-129-131(126)143(119)117-65-42-45-68-122(117)148(129)134-110(90-53-32-24-33-54-90)81-99(139(13,14)15)82-111(134)91-55-34-25-35-56-91/h21-86H,1-20H3
• InChIKey: RWUZEJTYPSVERB-UHFFFAOYSA-N
• XLogP: 34.29
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1910.22
LogP ≤ 5	34.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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 171745429) is 24,29-ditert-butyl-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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 CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2ccccc2B4c2cc4c5cc2N3c2cc(c(C(C)(C)C)cc2-c2ccccc2)C(C)(C)c2cc(cc(C(C)(C)C)c2)N5c2cc(-c3cccc5c3C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc3c2B4c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 24,29-ditert-butyl-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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 RWUZEJTYPSVERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H126B2N4/c1-135(2,3)95-69-92(70-96(75-95)136(4,5)6)93-71-127-132-128(72-93)147(133-108(88-49-28-22-29-50-88)79-98(138(10,11)12)80-109(133)89-51-30-23-31-52-89)121-67-44-43-66-118(121)144(132)120-85-119-124-86-125(120)146(127)123-84-116(115(140(16,17)18)83-107(123)87-47-26-21-27-48-87)141(19,20)100-76-97(137(7,8)9)77-101(78-100)145(124)126-73-94(102-60-46-61-106-105-59-38-41-64-114(105)142(130(102)106)112-62-39-36-57-103(112)104-58-37-40-63-113(104)142)74-129-131(126)143(119)117-65-42-45-68-122(117)148(129)134-110(90-53-32-24-33-54-90)81-99(139(13,14)15)82-111(134)91-55-34-25-35-56-91/h21-86H,1-20H3.

What are the key properties of 24,29-ditert-butyl-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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 1910.22 g/mol, XLogP of 34.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24,29-ditert-butyl-14,38-bis(4-tert-butyl-2,6-diphenylphenyl)-17-(3,5-ditert-butylphenyl)-26,26-dimethyl-22-phenyl-35-(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 171745429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).