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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene

C63H49B4N3S — CID 163501895

About 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene

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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene (PubChem CID 163501895) has the molecular formula C63H49B4N3S and a molecular weight of 923.42 g/mol. Its IUPAC name is 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene.

Molecular Properties

• Compound Name: 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
• PubChem CID: 163501895
• Molecular Formula: C63H49B4N3S
• Molecular Weight: 923.42 g/mol
• Exact Mass: 923.40
• IUPAC Name: 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6ccccc6N6c7ccccc7B7c8ccccc8N4c4c7c6c5c3c42)c(C(C)C)c1
• InChI: InChI=1S/C63H49B4N3S/c1-35(2)38-31-39(36(3)4)57(40(32-38)37(5)6)67-46-24-12-18-30-55(46)71-56-34-54-47(33-48(56)67)66-45-23-11-16-28-52(45)69-51-27-15-8-20-42(51)64-41-19-7-13-25-49(41)68-50-26-14-9-21-43(50)65-44-22-10-17-29-53(44)70(54)63-59(65)61(68)58(64)62(69)60(63)66/h7-37H,1-6H3
• InChIKey: CGMPXUPQYPACHO-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.42
LogP ≤ 5	7.88
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 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene?

The IUPAC name of 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene (CID 163501895) is 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene.

What is the SMILES notation for 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene?

The canonical SMILES for 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene is CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6ccccc6N6c7ccccc7B7c8ccccc8N4c4c7c6c5c3c42)c(C(C)C)c1.

What is the InChIKey of 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene?

The InChIKey is CGMPXUPQYPACHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49B4N3S/c1-35(2)38-31-39(36(3)4)57(40(32-38)37(5)6)67-46-24-12-18-30-55(46)71-56-34-54-47(33-48(56)67)66-45-23-11-16-28-52(45)69-51-27-15-8-20-42(51)64-41-19-7-13-25-49(41)68-50-26-14-9-21-43(50)65-44-22-10-17-29-53(44)70(54)63-59(65)61(68)58(64)62(69)60(63)66/h7-37H,1-6H3.

What are the key properties of 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene?

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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene has a molecular weight of 923.42 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene is sourced from PubChem (CID 163501895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).