16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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

C98H83BN4 — CID 169047969

About 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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 169047969) has the molecular formula C98H83BN4 and a molecular weight of 1327.58 g/mol. Its IUPAC name is 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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: 169047969
• Molecular Formula: C98H83BN4
• Molecular Weight: 1327.58 g/mol
• Exact Mass: 1326.67
• IUPAC Name: 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)-n3c6cc(-c7ccccc7)cc(-c7ccccc7)c6c6c(-c7ccccc7)ccc(c63)B5c3ccc(-c5ccccc5)c5c6c(-c7ccccc7)cc(-c7ccccc7)cc6n-4c35)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C98H83BN4/c1-95(2,3)71-47-68(48-72(57-71)96(4,5)6)81-59-82(69-49-73(97(7,8)9)58-74(50-69)98(10,11)12)101-94(100-81)70-55-85-91-86(56-70)103-84-54-67(61-33-21-14-22-34-61)52-78(65-41-29-18-30-42-65)88(84)90-76(63-37-25-16-26-38-63)44-46-80(93(90)103)99(91)79-45-43-75(62-35-23-15-24-36-62)89-87-77(64-39-27-17-28-40-64)51-66(60-31-19-13-20-32-60)53-83(87)102(85)92(79)89/h13-59H,1-12H3
• InChIKey: UUNLUOXWTVDZKU-UHFFFAOYSA-N
• XLogP: 24.01
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.58
LogP ≤ 5	24.01
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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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 169047969) is 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)-n3c6cc(-c7ccccc7)cc(-c7ccccc7)c6c6c(-c7ccccc7)ccc(c63)B5c3ccc(-c5ccccc5)c5c6c(-c7ccccc7)cc(-c7ccccc7)cc6n-4c35)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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 UUNLUOXWTVDZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H83BN4/c1-95(2,3)71-47-68(48-72(57-71)96(4,5)6)81-59-82(69-49-73(97(7,8)9)58-74(50-69)98(10,11)12)101-94(100-81)70-55-85-91-86(56-70)103-84-54-67(61-33-21-14-22-34-61)52-78(65-41-29-18-30-42-65)88(84)90-76(63-37-25-16-26-38-63)44-46-80(93(90)103)99(91)79-45-43-75(62-35-23-15-24-36-62)89-87-77(64-39-27-17-28-40-64)51-66(60-31-19-13-20-32-60)53-83(87)102(85)92(79)89/h13-59H,1-12H3.

What are the key properties of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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 1327.58 g/mol, XLogP of 24.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-5,8,10,22,24,27-hexakis-phenyl-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 169047969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).