8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C77H90BN5 — CID 169047726

About 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 169047726) has the molecular formula C77H90BN5 and a molecular weight of 1096.41 g/mol. Its IUPAC name is 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• PubChem CID: 169047726
• Molecular Formula: C77H90BN5
• Molecular Weight: 1096.41 g/mol
• Exact Mass: 1095.73
• IUPAC Name: 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c4c2c2c(C(C)(C)C)cc(C(C)(C)C)cc2n4-c2cc(-c4ncncn4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c5c(C(C)(C)C)cc(C(C)(C)C)cc5n-4c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C77H90BN5/c1-70(2,3)46-29-43(30-47(35-46)71(4,5)6)52-25-27-56-67-62(52)64-54(76(19,20)21)37-50(74(13,14)15)39-58(64)82(67)60-33-45(69-80-41-79-42-81-69)34-61-66(60)78(56)57-28-26-53(44-31-48(72(7,8)9)36-49(32-44)73(10,11)12)63-65-55(77(22,23)24)38-51(75(16,17)18)40-59(65)83(61)68(57)63/h25-42H,1-24H3
• InChIKey: VEFWWXVWSKUZAR-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.41
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The IUPAC name of 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 169047726) is 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

What is the SMILES notation for 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The canonical SMILES for 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is CC(C)(C)c1cc(-c2ccc3c4c2c2c(C(C)(C)C)cc(C(C)(C)C)cc2n4-c2cc(-c4ncncn4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c5c(C(C)(C)C)cc(C(C)(C)C)cc5n-4c23)cc(C(C)(C)C)c1.

What is the InChIKey of 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The InChIKey is VEFWWXVWSKUZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H90BN5/c1-70(2,3)46-29-43(30-47(35-46)71(4,5)6)52-25-27-56-67-62(52)64-54(76(19,20)21)37-50(74(13,14)15)39-58(64)82(67)60-33-45(69-80-41-79-42-81-69)34-61-66(60)78(56)57-28-26-53(44-31-48(72(7,8)9)36-49(32-44)73(10,11)12)63-65-55(77(22,23)24)38-51(75(16,17)18)40-59(65)83(61)68(57)63/h25-42H,1-24H3.

What are the key properties of 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 1096.41 g/mol, XLogP of 18.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,10,22,24-tetratert-butyl-5,27-bis(3,5-ditert-butylphenyl)-16-(1,3,5-triazin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169047726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).