11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile

C91H74BN5 — CID 154593530

About 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile

11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile (PubChem CID 154593530) has the molecular formula C91H74BN5 and a molecular weight of 1248.44 g/mol. Its IUPAC name is 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile.

Molecular Properties

• Compound Name: 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile
• PubChem CID: 154593530
• Molecular Formula: C91H74BN5
• Molecular Weight: 1248.44 g/mol
• Exact Mass: 1247.60
• IUPAC Name: 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile
• SMILES: CC(C)(C)c1ccc(-n2c3ccccc3c3c4c5c(cc6c7ccccc7n(-c7ccc(C(C)(C)C)cc7)c6c5cc32)B2c3c-4cc(C#N)cc3-c3c4c2cc2c5ccccc5n(-c5ccc(C(C)(C)C)cc5)c2c4cc2c3c3ccccc3n2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C91H74BN5/c1-88(2,3)53-29-37-57(38-30-53)94-75-27-19-15-23-63(75)81-77(94)49-69-79-71(47-65-61-21-13-17-25-73(61)96(86(65)69)59-41-33-55(34-42-59)90(7,8)9)92-72-48-66-62-22-14-18-26-74(62)97(60-43-35-56(36-44-60)91(10,11)12)87(66)70-50-78-82(84(80(70)72)68-46-52(51-93)45-67(83(79)81)85(68)92)64-24-16-20-28-76(64)95(78)58-39-31-54(32-40-58)89(4,5)6/h13-50H,1-12H3
• InChIKey: DJQJOTMABIGGGT-UHFFFAOYSA-N
• XLogP: 21.92
• TPSA: 43.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.44
LogP ≤ 5	21.92
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 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile?

The IUPAC name of 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile (CID 154593530) is 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile.

What is the SMILES notation for 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile?

The canonical SMILES for 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile is CC(C)(C)c1ccc(-n2c3ccccc3c3c4c5c(cc6c7ccccc7n(-c7ccc(C(C)(C)C)cc7)c6c5cc32)B2c3c-4cc(C#N)cc3-c3c4c2cc2c5ccccc5n(-c5ccc(C(C)(C)C)cc5)c2c4cc2c3c3ccccc3n2-c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile?

The InChIKey is DJQJOTMABIGGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H74BN5/c1-88(2,3)53-29-37-57(38-30-53)94-75-27-19-15-23-63(75)81-77(94)49-69-79-71(47-65-61-21-13-17-25-73(61)96(86(65)69)59-41-33-55(34-42-59)90(7,8)9)92-72-48-66-62-22-14-18-26-74(62)97(60-43-35-56(36-44-60)91(10,11)12)87(66)70-50-78-82(84(80(70)72)68-46-52(51-93)45-67(83(79)81)85(68)92)64-24-16-20-28-76(64)95(78)58-39-31-54(32-40-58)89(4,5)6/h13-50H,1-12H3.

What are the key properties of 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile?

11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile has a molecular weight of 1248.44 g/mol, XLogP of 21.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,16,38,43-tetrakis(4-tert-butylphenyl)-11,16,38,43-tetraza-1-borapentadecacyclo[27.23.1.12,13.130,41.04,12.05,10.015,23.017,22.025,53.031,39.032,37.042,50.044,49.024,55.052,54]pentapentaconta-2,4(12),5,7,9,13,15(23),17,19,21,24(55),25,27,29(53),30(54),31(39),32,34,36,40,42(50),44,46,48,51-pentacosaene-27-carbonitrile is sourced from PubChem (CID 154593530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).