16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C70H43BN4 — CID 169047925

About 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 169047925) has the molecular formula C70H43BN4 and a molecular weight of 950.95 g/mol. Its IUPAC name is 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• PubChem CID: 169047925
• Molecular Formula: C70H43BN4
• Molecular Weight: 950.95 g/mol
• Exact Mass: 950.36
• IUPAC Name: 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3c4cccc5c4n(c3c2)-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c2B5c2cccc4c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-3c24)cc1
• InChI: InChI=1S/C70H43BN4/c1-7-21-44(22-8-1)50-37-55(46-25-11-3-12-26-46)65-53-33-19-35-57-68(53)74(61(65)39-50)63-41-52(60-43-59(48-29-15-5-16-30-48)72-70(73-60)49-31-17-6-18-32-49)42-64-67(63)71(57)58-36-20-34-54-66-56(47-27-13-4-14-28-47)38-51(45-23-9-2-10-24-45)40-62(66)75(64)69(54)58/h1-43H
• InChIKey: TWIFVAZSRCKHCA-UHFFFAOYSA-N
• XLogP: 15.48
• 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	950.95
LogP ≤ 5	15.48
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 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The IUPAC name of 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 169047925) is 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

What is the SMILES notation for 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The canonical SMILES for 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is c1ccc(-c2cc(-c3ccccc3)c3c4cccc5c4n(c3c2)-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c2B5c2cccc4c5c(-c6ccccc6)cc(-c6ccccc6)cc5n-3c24)cc1.

What is the InChIKey of 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The InChIKey is TWIFVAZSRCKHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H43BN4/c1-7-21-44(22-8-1)50-37-55(46-25-11-3-12-26-46)65-53-33-19-35-57-68(53)74(61(65)39-50)63-41-52(60-43-59(48-29-15-5-16-30-48)72-70(73-60)49-31-17-6-18-32-49)42-64-67(63)71(57)58-36-20-34-54-66-56(47-27-13-4-14-28-47)38-51(45-23-9-2-10-24-45)40-62(66)75(64)69(54)58/h1-43H.

What are the key properties of 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 950.95 g/mol, XLogP of 15.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,6-diphenylpyrimidin-4-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(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169047925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).