16-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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

C114H115BN4 — CID 169047830

About 16-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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 169047830) has the molecular formula C114H115BN4 and a molecular weight of 1552.01 g/mol. Its IUPAC name is 16-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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: 169047830
• Molecular Formula: C114H115BN4
• Molecular Weight: 1552.01 g/mol
• Exact Mass: 1550.92
• IUPAC Name: 16-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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: CC(C)(C)c1cc(-c2cc(-c3cc4c5c(c3)-n3c6cc(-c7ccccc7)cc(-c7ccccc7)c6c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc(c63)B5c3ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5c6c(-c7ccccc7)cc(-c7ccccc7)cc6n-4c35)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C114H115BN4/c1-107(2,3)79-49-74(50-80(63-79)108(4,5)6)87-45-47-91-104-101(87)99-89(70-41-33-27-34-42-70)57-72(68-37-29-25-30-38-68)59-95(99)118(104)97-61-77(94-67-93(76-53-83(111(13,14)15)65-84(54-76)112(16,17)18)116-106(117-94)78-55-85(113(19,20)21)66-86(56-78)114(22,23)24)62-98-103(97)115(91)92-48-46-88(75-51-81(109(7,8)9)64-82(52-75)110(10,11)12)102-100-90(71-43-35-28-36-44-71)58-73(69-39-31-26-32-40-69)60-96(100)119(98)105(92)102/h25-67H,1-24H3
• InChIKey: BGLYTLBAVKAQLE-UHFFFAOYSA-N
• XLogP: 29.20
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1552.01
LogP ≤ 5	29.20
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-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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 169047830) is 16-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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 CC(C)(C)c1cc(-c2cc(-c3cc4c5c(c3)-n3c6cc(-c7ccccc7)cc(-c7ccccc7)c6c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc(c63)B5c3ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5c6c(-c7ccccc7)cc(-c7ccccc7)cc6n-4c35)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 16-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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 BGLYTLBAVKAQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H115BN4/c1-107(2,3)79-49-74(50-80(63-79)108(4,5)6)87-45-47-91-104-101(87)99-89(70-41-33-27-34-42-70)57-72(68-37-29-25-30-38-68)59-95(99)118(104)97-61-77(94-67-93(76-53-83(111(13,14)15)65-84(54-76)112(16,17)18)116-106(117-94)78-55-85(113(19,20)21)66-86(56-78)114(22,23)24)62-98-103(97)115(91)92-48-46-88(75-51-81(109(7,8)9)64-82(52-75)110(10,11)12)102-100-90(71-43-35-28-36-44-71)58-73(69-39-31-26-32-40-69)60-96(100)119(98)105(92)102/h25-67H,1-24H3.

What are the key properties of 16-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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 1552.01 g/mol, XLogP of 29.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2,6-bis(3,5-ditert-butylphenyl)pyrimidin-4-yl]-5,27-bis(3,5-ditert-butylphenyl)-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 169047830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).