8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene

C87H72B2N4 — CID 172507920

About 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene

8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene (PubChem CID 172507920) has the molecular formula C87H72B2N4 and a molecular weight of 1195.18 g/mol. Its IUPAC name is 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene.

Molecular Properties

• Compound Name: 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene
• PubChem CID: 172507920
• Molecular Formula: C87H72B2N4
• Molecular Weight: 1195.18 g/mol
• Exact Mass: 1194.59
• IUPAC Name: 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene
• SMILES: Cc1ccc2c3c1-c1cccc4c1n(c1c5cccc6c5n(c41)B1c4ccc(C(C)(C)C)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc(C(C)(C)C)c-6c41)B3c1ccc(C(C)(C)C)cc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C87H72B2N4/c1-53-37-43-73-79-77(53)66-33-23-35-68-81(66)92(88(79)71-41-38-62(85(2,3)4)51-75(71)90(73)64-47-58(54-25-15-11-16-26-54)45-59(48-64)55-27-17-12-18-28-55)84-69-36-24-34-67-78-70(87(8,9)10)40-44-74-80(78)89(93(82(67)69)83(68)84)72-42-39-63(86(5,6)7)52-76(72)91(74)65-49-60(56-29-19-13-20-30-56)46-61(50-65)57-31-21-14-22-32-57/h11-52H,1-10H3
• InChIKey: WCJVQLMTIRBMEY-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.18
LogP ≤ 5	20.45
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 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene?

The IUPAC name of 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene (CID 172507920) is 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene.

What is the SMILES notation for 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene?

The canonical SMILES for 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene is Cc1ccc2c3c1-c1cccc4c1n(c1c5cccc6c5n(c41)B1c4ccc(C(C)(C)C)cc4N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc(C(C)(C)C)c-6c41)B3c1ccc(C(C)(C)C)cc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene?

The InChIKey is WCJVQLMTIRBMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H72B2N4/c1-53-37-43-73-79-77(53)66-33-23-35-68-81(66)92(88(79)71-41-38-62(85(2,3)4)51-75(71)90(73)64-47-58(54-25-15-11-16-26-54)45-59(48-64)55-27-17-12-18-28-55)84-69-36-24-34-67-78-70(87(8,9)10)40-44-74-80(78)89(93(82(67)69)83(68)84)72-42-39-63(86(5,6)7)52-76(72)91(74)65-49-60(56-29-19-13-20-30-56)46-61(50-65)57-31-21-14-22-32-57/h11-52H,1-10H3.

What are the key properties of 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene?

8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene has a molecular weight of 1195.18 g/mol, XLogP of 20.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,15,28-tritert-butyl-11,31-bis(3,5-diphenylphenyl)-35-methyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12(44),13,15,17,19,21(43),25(30),26,28,32(42),33,35,37,39-nonadecaene is sourced from PubChem (CID 172507920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).