4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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

C93H80BN3 — CID 169047684

About 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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

4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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 169047684) has the molecular formula C93H80BN3 and a molecular weight of 1250.50 g/mol. Its IUPAC name is 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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: 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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: 169047684
• Molecular Formula: C93H80BN3
• Molecular Weight: 1250.50 g/mol
• Exact Mass: 1249.64
• IUPAC Name: 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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(-c5ccccc5)cc(-c5ccccc5)cc2n4-c2cc(-c4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)cc4c2B3c2cc(-c3ccc(C(C)(C)C)cc3)cc3c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-4c23)cc1
• InChI: InChI=1S/C93H80BN3/c1-90(2,3)69-40-36-59(37-41-69)63-48-75-85-73(61-30-21-15-22-31-61)46-65(57-26-17-13-18-27-57)52-81(85)96-83-54-68(80-35-25-34-79(95-80)67-44-71(92(7,8)9)56-72(45-67)93(10,11)12)55-84-87(83)94(77(50-63)88(75)96)78-51-64(60-38-42-70(43-39-60)91(4,5)6)49-76-86-74(62-32-23-16-24-33-62)47-66(58-28-19-14-20-29-58)53-82(86)97(84)89(76)78/h13-56H,1-12H3
• InChIKey: OLRSZUQYVKJFDJ-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.50
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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 169047684) is 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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(-c5ccccc5)cc(-c5ccccc5)cc2n4-c2cc(-c4cccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)cc4c2B3c2cc(-c3ccc(C(C)(C)C)cc3)cc3c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-4c23)cc1.

What is the InChIKey of 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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 OLRSZUQYVKJFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H80BN3/c1-90(2,3)69-40-36-59(37-41-69)63-48-75-85-73(61-30-21-15-22-31-61)46-65(57-26-17-13-18-27-57)52-81(85)96-83-54-68(80-35-25-34-79(95-80)67-44-71(92(7,8)9)56-72(45-67)93(10,11)12)55-84-87(83)94(77(50-63)88(75)96)78-51-64(60-38-42-70(43-39-60)91(4,5)6)49-76-86-74(62-32-23-16-24-33-62)47-66(58-28-19-14-20-29-58)53-82(86)97(84)89(76)78/h13-56H,1-12H3.

What are the key properties of 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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?

4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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 1250.50 g/mol, XLogP of 22.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,28-bis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-8,10,22,24-tetraphenyl-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 169047684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).