16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C64H40BN5 — CID 171739774

About 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 171739774) has the molecular formula C64H40BN5 and a molecular weight of 889.87 g/mol. Its IUPAC name is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• PubChem CID: 171739774
• Molecular Formula: C64H40BN5
• Molecular Weight: 889.87 g/mol
• Exact Mass: 889.34
• IUPAC Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• SMILES: Cc1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc2c3c1-c1cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n(c14)B3c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C64H40BN5/c1-39-50(45-26-16-27-46(34-45)64-67-62(42-22-10-4-11-23-42)66-63(68-64)43-24-12-5-13-25-43)38-57-59-58(39)53-37-47(41-20-8-3-9-21-41)36-52-51-35-44(40-18-6-2-7-19-40)32-33-56(51)70(60(52)53)65(59)54-30-17-29-49-48-28-14-15-31-55(48)69(57)61(49)54/h2-38H,1H3
• InChIKey: FBUVVXHLYYKEKU-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.87
LogP ≤ 5	14.33
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 171739774) is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

What is the SMILES notation for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The canonical SMILES for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is Cc1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc2c3c1-c1cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n(c14)B3c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The InChIKey is FBUVVXHLYYKEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40BN5/c1-39-50(45-26-16-27-46(34-45)64-67-62(42-22-10-4-11-23-42)66-63(68-64)43-24-12-5-13-25-43)38-57-59-58(39)53-37-47(41-20-8-3-9-21-41)36-52-51-35-44(40-18-6-2-7-19-40)32-33-56(51)70(60(52)53)65(59)54-30-17-29-49-48-28-14-15-31-55(48)69(57)61(49)54/h2-38H,1H3.

What are the key properties of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 889.87 g/mol, XLogP of 14.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-6,11-diphenyl-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 171739774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).