11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene

C75H57B4N3S — CID 163663363

About 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene

11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene (PubChem CID 163663363) has the molecular formula C75H57B4N3S and a molecular weight of 1075.62 g/mol. Its IUPAC name is 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene.

Molecular Properties

• Compound Name: 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
• PubChem CID: 163663363
• Molecular Formula: C75H57B4N3S
• Molecular Weight: 1075.62 g/mol
• Exact Mass: 1075.46
• IUPAC Name: 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6cc(-c7ccccc7)ccc6N6c7ccc(-c8ccccc8)cc7B7c8ccccc8N4c4c2c3c5c6c47)c(C(C)C)c1
• InChI: InChI=1S/C75H57B4N3S/c1-43(2)50-37-51(44(3)4)69(52(38-50)45(5)6)79-56-28-16-20-32-67(56)83-68-42-66-59(41-60(68)79)78-54-26-14-18-30-62(54)80-61-29-17-13-25-53(61)76-57-39-48(46-21-9-7-10-22-46)33-35-64(57)81-65-36-34-49(47-23-11-8-12-24-47)40-58(65)77-55-27-15-19-31-63(55)82(66)75-71(77)74(81)70(76)73(80)72(75)78/h7-45H,1-6H3
• InChIKey: NHWATFBHYFKDIP-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.62
LogP ≤ 5	11.21
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 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene?

The IUPAC name of 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene (CID 163663363) is 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene.

What is the SMILES notation for 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene?

The canonical SMILES for 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene is CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6cc(-c7ccccc7)ccc6N6c7ccc(-c8ccccc8)cc7B7c8ccccc8N4c4c2c3c5c6c47)c(C(C)C)c1.

What is the InChIKey of 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene?

The InChIKey is NHWATFBHYFKDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H57B4N3S/c1-43(2)50-37-51(44(3)4)69(52(38-50)45(5)6)79-56-28-16-20-32-67(56)83-68-42-66-59(41-60(68)79)78-54-26-14-18-30-62(54)80-61-29-17-13-25-53(61)76-57-39-48(46-21-9-7-10-22-46)33-35-64(57)81-65-36-34-49(47-23-11-8-12-24-47)40-58(65)77-55-27-15-19-31-63(55)82(66)75-71(77)74(81)70(76)73(80)72(75)78/h7-45H,1-6H3.

What are the key properties of 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene?

11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene has a molecular weight of 1075.62 g/mol, XLogP of 11.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,19-diphenyl-40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene is sourced from PubChem (CID 163663363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).