16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene

C93H70BN5 — CID 169048059

About 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene

16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene (PubChem CID 169048059) has the molecular formula C93H70BN5 and a molecular weight of 1268.43 g/mol. Its IUPAC name is 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
• PubChem CID: 169048059
• Molecular Formula: C93H70BN5
• Molecular Weight: 1268.43 g/mol
• Exact Mass: 1267.57
• IUPAC Name: 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc5c6c(c4)-n4c7ccc(-c8ccccc8)cc7c7c(C8CCCCC8)ccc(c74)B6c4ccc(C6CCCCC6)c6c7cc(-c8ccccc8)ccc7n-5c46)n3)c2)cc1
• InChI: InChI=1S/C93H70BN5/c1-9-25-59(26-10-1)67-41-47-82-78(55-67)86-76(65-37-21-7-22-38-65)43-45-80-89(86)98(82)84-57-75(58-85-88(84)94(80)81-46-44-77(66-39-23-8-24-40-66)87-79-56-68(60-27-11-2-12-28-60)42-48-83(79)99(85)90(81)87)93-96-91(73-51-69(61-29-13-3-14-30-61)49-70(52-73)62-31-15-4-16-32-62)95-92(97-93)74-53-71(63-33-17-5-18-34-63)50-72(54-74)64-35-19-6-20-36-64/h1-6,9-20,25-36,41-58,65-66H,7-8,21-24,37-40H2
• InChIKey: QMPKMGDTGQNPFR-UHFFFAOYSA-N
• XLogP: 22.31
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.43
LogP ≤ 5	22.31
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 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The IUPAC name of 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene (CID 169048059) is 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene.

What is the SMILES notation for 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The canonical SMILES for 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc5c6c(c4)-n4c7ccc(-c8ccccc8)cc7c7c(C8CCCCC8)ccc(c74)B6c4ccc(C6CCCCC6)c6c7cc(-c8ccccc8)ccc7n-5c46)n3)c2)cc1.

What is the InChIKey of 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

The InChIKey is QMPKMGDTGQNPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H70BN5/c1-9-25-59(26-10-1)67-41-47-82-78(55-67)86-76(65-37-21-7-22-38-65)43-45-80-89(86)98(82)84-57-75(58-85-88(84)94(80)81-46-44-77(66-39-23-8-24-40-66)87-79-56-68(60-27-11-2-12-28-60)42-48-83(79)99(85)90(81)87)93-96-91(73-51-69(61-29-13-3-14-30-61)49-70(52-73)62-31-15-4-16-32-62)95-92(97-93)74-53-71(63-33-17-5-18-34-63)50-72(54-74)64-35-19-6-20-36-64/h1-6,9-20,25-36,41-58,65-66H,7-8,21-24,37-40H2.

What are the key properties of 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene?

16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene has a molecular weight of 1268.43 g/mol, XLogP of 22.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-5,27-dicyclohexyl-9,23-diphenyl-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(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169048059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).