8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene

C69H74BN5 — CID 169047986

About 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene

8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene (PubChem CID 169047986) has the molecular formula C69H74BN5 and a molecular weight of 984.20 g/mol. Its IUPAC name is 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
• PubChem CID: 169047986
• Molecular Formula: C69H74BN5
• Molecular Weight: 984.20 g/mol
• Exact Mass: 983.60
• IUPAC Name: 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2cc3c4c(c2)c2c(C(C)(C)C)cc(C(C)(C)C)cc2n4-c2cc(-c4ncncn4)cc4c2B3c2cc(-c3ccc(C(C)(C)C)cc3)cc3c5c(C(C)(C)C)cc(C(C)(C)C)cc5n-4c23)cc1
• InChI: InChI=1S/C69H74BN5/c1-64(2,3)44-23-19-39(20-24-44)41-27-48-58-50(68(13,14)15)33-46(66(7,8)9)35-54(58)74-56-31-43(63-72-37-71-38-73-63)32-57-60(56)70(52(29-41)61(48)74)53-30-42(40-21-25-45(26-22-40)65(4,5)6)28-49-59-51(69(16,17)18)34-47(67(10,11)12)36-55(59)75(57)62(49)53/h19-38H,1-18H3
• InChIKey: DOYHHNRRWDZZFC-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.20
LogP ≤ 5	15.99
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-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The IUPAC name of 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene (CID 169047986) is 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene.

What is the SMILES notation for 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The canonical SMILES for 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)c2c(C(C)(C)C)cc(C(C)(C)C)cc2n4-c2cc(-c4ncncn4)cc4c2B3c2cc(-c3ccc(C(C)(C)C)cc3)cc3c5c(C(C)(C)C)cc(C(C)(C)C)cc5n-4c23)cc1.

What is the InChIKey of 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

The InChIKey is DOYHHNRRWDZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H74BN5/c1-64(2,3)44-23-19-39(20-24-44)41-27-48-58-50(68(13,14)15)33-46(66(7,8)9)35-54(58)74-56-31-43(63-72-37-71-38-73-63)32-57-60(56)70(52(29-41)61(48)74)53-30-42(40-21-25-45(26-22-40)65(4,5)6)28-49-59-51(69(16,17)18)34-47(67(10,11)12)36-55(59)75(57)62(49)53/h19-38H,1-18H3.

What are the key properties of 8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene?

8,10,22,24-tetratert-butyl-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene has a molecular weight of 984.20 g/mol, XLogP of 15.99, 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-4,28-bis(4-tert-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-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26(32),27,29-pentadecaene is sourced from PubChem (CID 169047986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).