4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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

C82H63BN4 — CID 169047543

About 4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 169047543) has the molecular formula C82H63BN4 and a molecular weight of 1115.25 g/mol. Its IUPAC name is 4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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: 169047543
• Molecular Formula: C82H63BN4
• Molecular Weight: 1115.25 g/mol
• Exact Mass: 1114.51
• IUPAC Name: 4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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: c1ccc(-c2cc(-c3ccccc3)c3c4cc(C5CCCCC5)cc5c4n(c3c2)-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc3c2B5c2cc(C4CCCCC4)cc4c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-3c24)cc1
• InChI: InChI=1S/C82H63BN4/c1-9-25-52(26-10-1)60-43-67-77-65(56-33-17-5-18-34-56)41-62(54-29-13-3-14-30-54)47-73(77)86-75-49-64(82-84-71(58-37-21-7-22-38-58)51-72(85-82)59-39-23-8-24-40-59)50-76-79(75)83(69(45-60)80(67)86)70-46-61(53-27-11-2-12-28-53)44-68-78-66(57-35-19-6-20-36-57)42-63(55-31-15-4-16-32-55)48-74(78)87(76)81(68)70/h3-8,13-24,29-53H,1-2,9-12,25-28H2
• InChIKey: MBKOJNCBWFOTHL-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.25
LogP ≤ 5	19.58
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 4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 169047543) is 4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 c1ccc(-c2cc(-c3ccccc3)c3c4cc(C5CCCCC5)cc5c4n(c3c2)-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc3c2B5c2cc(C4CCCCC4)cc4c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-3c24)cc1.

What is the InChIKey of 4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 MBKOJNCBWFOTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H63BN4/c1-9-25-52(26-10-1)60-43-67-77-65(56-33-17-5-18-34-56)41-62(54-29-13-3-14-30-54)47-73(77)86-75-49-64(82-84-71(58-37-21-7-22-38-58)51-72(85-82)59-39-23-8-24-40-59)50-76-79(75)83(69(45-60)80(67)86)70-46-61(53-27-11-2-12-28-53)44-68-78-66(57-35-19-6-20-36-57)42-63(55-31-15-4-16-32-55)48-74(78)87(76)81(68)70/h3-8,13-24,29-53H,1-2,9-12,25-28H2.

What are the key properties of 4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 1115.25 g/mol, XLogP of 19.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,28-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 169047543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).