8,15,28-tritert-butyl-11,31-bis(3,5-ditert-butylphenyl)-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

C79H88B2N4 — CID 172507853

About 8,15,28-tritert-butyl-11,31-bis(3,5-ditert-butylphenyl)-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-ditert-butylphenyl)-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 172507853) has the molecular formula C79H88B2N4 and a molecular weight of 1115.22 g/mol. Its IUPAC name is 8,15,28-tritert-butyl-11,31-bis(3,5-ditert-butylphenyl)-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-ditert-butylphenyl)-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: 172507853
• Molecular Formula: C79H88B2N4
• Molecular Weight: 1115.22 g/mol
• Exact Mass: 1114.72
• IUPAC Name: 8,15,28-tritert-butyl-11,31-bis(3,5-ditert-butylphenyl)-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(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(C(C)(C)C)c-6c41)B3c1ccc(C(C)(C)C)cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C79H88B2N4/c1-45-29-35-61-67-65(45)54-25-23-27-56-69(54)84(80(67)59-33-30-46(73(2,3)4)43-63(59)82(61)52-39-48(75(8,9)10)37-49(40-52)76(11,12)13)72-57-28-24-26-55-66-58(79(20,21)22)32-36-62-68(66)81(85(70(55)57)71(56)72)60-34-31-47(74(5,6)7)44-64(60)83(62)53-41-50(77(14,15)16)38-51(42-53)78(17,18)19/h23-44H,1-22H3
• InChIKey: XQAAUEOIEDCPAI-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.22
LogP ≤ 5	18.98
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-ditert-butylphenyl)-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-ditert-butylphenyl)-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 172507853) is 8,15,28-tritert-butyl-11,31-bis(3,5-ditert-butylphenyl)-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-ditert-butylphenyl)-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-ditert-butylphenyl)-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(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(C(C)(C)C)c-6c41)B3c1ccc(C(C)(C)C)cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 8,15,28-tritert-butyl-11,31-bis(3,5-ditert-butylphenyl)-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 XQAAUEOIEDCPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H88B2N4/c1-45-29-35-61-67-65(45)54-25-23-27-56-69(54)84(80(67)59-33-30-46(73(2,3)4)43-63(59)82(61)52-39-48(75(8,9)10)37-49(40-52)76(11,12)13)72-57-28-24-26-55-66-58(79(20,21)22)32-36-62-68(66)81(85(70(55)57)71(56)72)60-34-31-47(74(5,6)7)44-64(60)83(62)53-41-50(77(14,15)16)38-51(42-53)78(17,18)19/h23-44H,1-22H3.

What are the key properties of 8,15,28-tritert-butyl-11,31-bis(3,5-ditert-butylphenyl)-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-ditert-butylphenyl)-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 1115.22 g/mol, XLogP of 18.98, 2 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-ditert-butylphenyl)-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 172507853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).