32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene

C90H57B3N4O — CID 167351668

About 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene

32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene (PubChem CID 167351668) has the molecular formula C90H57B3N4O and a molecular weight of 1242.91 g/mol. Its IUPAC name is 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene.

Molecular Properties

• Compound Name: 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
• PubChem CID: 167351668
• Molecular Formula: C90H57B3N4O
• Molecular Weight: 1242.91 g/mol
• Exact Mass: 1242.48
• IUPAC Name: 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc3c5c6c2B4c2ccccc2N6c2ccccc2B5c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C90H57B3N4O/c1-7-29-58(30-8-1)65-41-27-42-66(59-31-9-2-10-32-59)85(65)62-53-80-86-84(54-62)98-83-57-79-73(55-74(83)93(86)70-46-20-24-50-76(70)94(80)63-37-15-5-16-38-63)92-72-48-22-26-52-78(72)96-77-51-25-21-47-71(77)91-69-45-19-23-49-75(69)95(64-39-17-6-18-40-64)81-56-82(88(92)90(96)87(81)91)97(79)89-67(60-33-11-3-12-34-60)43-28-44-68(89)61-35-13-4-14-36-61/h1-57H
• InChIKey: WWWCAYGBNJWOCP-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 22.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1242.91
LogP ≤ 5	17.12
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 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene?

The IUPAC name of 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene (CID 167351668) is 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene.

What is the SMILES notation for 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene?

The canonical SMILES for 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene is c1ccc(-c2cccc(-c3ccccc3)c2-c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc3c5c6c2B4c2ccccc2N6c2ccccc2B5c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene?

The InChIKey is WWWCAYGBNJWOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H57B3N4O/c1-7-29-58(30-8-1)65-41-27-42-66(59-31-9-2-10-32-59)85(65)62-53-80-86-84(54-62)98-83-57-79-73(55-74(83)93(86)70-46-20-24-50-76(70)94(80)63-37-15-5-16-38-63)92-72-48-22-26-52-78(72)96-77-51-25-21-47-71(77)91-69-45-19-23-49-75(69)95(64-39-17-6-18-40-64)81-56-82(88(92)90(96)87(81)91)97(79)89-67(60-33-11-3-12-34-60)43-28-44-68(89)61-35-13-4-14-36-61/h1-57H.

What are the key properties of 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene?

32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene has a molecular weight of 1242.91 g/mol, XLogP of 17.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 32,39-bis(2,6-diphenylphenyl)-26,42-diphenyl-36-oxa-12,26,32,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene is sourced from PubChem (CID 167351668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).