5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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

C70H55BN4 — CID 169048083

About 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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

5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 169048083) has the molecular formula C70H55BN4 and a molecular weight of 963.05 g/mol. Its IUPAC name is 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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: 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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: 169048083
• Molecular Formula: C70H55BN4
• Molecular Weight: 963.05 g/mol
• Exact Mass: 962.45
• IUPAC Name: 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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(-c2ccc3c(c2)c2c(C4CCCCC4)ccc4c2n3-c2cc(-c3nc(-c5ccccc5)cc(-c5ccccc5)n3)cc3c2B4c2ccc(C4CCCCC4)c4c5cc(-c6ccccc6)ccc5n-3c24)cc1
• InChI: InChI=1S/C70H55BN4/c1-7-19-44(20-8-1)50-31-37-61-55(39-50)65-53(46-23-11-3-12-24-46)33-35-57-68(65)74(61)63-41-52(70-72-59(48-27-15-5-16-28-48)43-60(73-70)49-29-17-6-18-30-49)42-64-67(63)71(57)58-36-34-54(47-25-13-4-14-26-47)66-56-40-51(45-21-9-2-10-22-45)32-38-62(56)75(64)69(58)66/h1-2,5-10,15-22,27-43,46-47H,3-4,11-14,23-26H2
• InChIKey: WEKSMQJTCSHFOI-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.05
LogP ≤ 5	16.24
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 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 169048083) is 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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(-c2ccc3c(c2)c2c(C4CCCCC4)ccc4c2n3-c2cc(-c3nc(-c5ccccc5)cc(-c5ccccc5)n3)cc3c2B4c2ccc(C4CCCCC4)c4c5cc(-c6ccccc6)ccc5n-3c24)cc1.

What is the InChIKey of 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 WEKSMQJTCSHFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H55BN4/c1-7-19-44(20-8-1)50-31-37-61-55(39-50)65-53(46-23-11-3-12-24-46)33-35-57-68(65)74(61)63-41-52(70-72-59(48-27-15-5-16-28-48)43-60(73-70)49-29-17-6-18-30-49)42-64-67(63)71(57)58-36-34-54(47-25-13-4-14-26-47)66-56-40-51(45-21-9-2-10-22-45)32-38-62(56)75(64)69(58)66/h1-2,5-10,15-22,27-43,46-47H,3-4,11-14,23-26H2.

What are the key properties of 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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?

5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 963.05 g/mol, XLogP of 16.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,27-dicyclohexyl-16-(4,6-diphenylpyrimidin-2-yl)-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 169048083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).