26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene

C59H39BN4OS — CID 174122912

About 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene

26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene (PubChem CID 174122912) has the molecular formula C59H39BN4OS and a molecular weight of 862.87 g/mol. Its IUPAC name is 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene.

Molecular Properties

• Compound Name: 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene
• PubChem CID: 174122912
• Molecular Formula: C59H39BN4OS
• Molecular Weight: 862.87 g/mol
• Exact Mass: 862.29
• IUPAC Name: 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)n(-c6ccccc6)c5cc4-n4c5cc6sc7ccccc7c6cc5c5ccc(c3c54)-c3cc4oc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C59H39BN4OS/c1-59(2,3)35-22-24-37(25-23-35)64-49-29-44-38-18-10-12-20-52(38)65-53(44)30-43(49)40-26-27-41-42-28-45-39-19-11-13-21-54(39)66-55(45)33-48(42)63-50-32-51-47(31-46(50)60(64)56(40)57(41)63)61-58(34-14-6-4-7-15-34)62(51)36-16-8-5-9-17-36/h4-33H,1-3H3
• InChIKey: ZJGVNROSQPKCGY-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 39.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.87
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene?

The IUPAC name of 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene (CID 174122912) is 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene.

What is the SMILES notation for 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene?

The canonical SMILES for 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)n(-c6ccccc6)c5cc4-n4c5cc6sc7ccccc7c6cc5c5ccc(c3c54)-c3cc4oc5ccccc5c4cc32)cc1.

What is the InChIKey of 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene?

The InChIKey is ZJGVNROSQPKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39BN4OS/c1-59(2,3)35-22-24-37(25-23-35)64-49-29-44-38-18-10-12-20-52(38)65-53(44)30-43(49)40-26-27-41-42-28-45-39-19-11-13-21-54(39)66-55(45)33-48(42)63-50-32-51-47(31-46(50)60(64)56(40)57(41)63)61-58(34-14-6-4-7-15-34)62(51)36-16-8-5-9-17-36/h4-33H,1-3H3.

What are the key properties of 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene?

26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene has a molecular weight of 862.87 g/mol, XLogP of 14.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene is sourced from PubChem (CID 174122912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).