16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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

C82H95BN4 — CID 169047445

About 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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

16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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 169047445) has the molecular formula C82H95BN4 and a molecular weight of 1147.50 g/mol. Its IUPAC name is 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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: 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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: 169047445
• Molecular Formula: C82H95BN4
• Molecular Weight: 1147.50 g/mol
• Exact Mass: 1146.76
• IUPAC Name: 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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: CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)-n3c6ccc(C(C)(C)C)cc6c6c(C7CCCCC7)ccc(c63)B5c3ccc(C5CCCCC5)c5c6cc(C(C)(C)C)ccc6n-4c35)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C82H95BN4/c1-77(2,3)53-29-35-67-61(45-53)71-59(48-25-21-19-22-26-48)31-33-63-74(71)86(67)69-41-52(42-70-73(69)83(63)64-34-32-60(49-27-23-20-24-28-49)72-62-46-54(78(4,5)6)30-36-68(62)87(70)75(64)72)76-84-65(50-37-55(79(7,8)9)43-56(38-50)80(10,11)12)47-66(85-76)51-39-57(81(13,14)15)44-58(40-51)82(16,17)18/h29-49H,19-28H2,1-18H3
• InChIKey: WPGMKWHJUKQANL-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.50
LogP ≤ 5	20.70
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]-9,23-ditert-butyl-5,27-dicyclohexyl-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 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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 169047445) is 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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 CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)-n3c6ccc(C(C)(C)C)cc6c6c(C7CCCCC7)ccc(c63)B5c3ccc(C5CCCCC5)c5c6cc(C(C)(C)C)ccc6n-4c35)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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 WPGMKWHJUKQANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H95BN4/c1-77(2,3)53-29-35-67-61(45-53)71-59(48-25-21-19-22-26-48)31-33-63-74(71)86(67)69-41-52(42-70-73(69)83(63)64-34-32-60(49-27-23-20-24-28-49)72-62-46-54(78(4,5)6)30-36-68(62)87(70)75(64)72)76-84-65(50-37-55(79(7,8)9)43-56(38-50)80(10,11)12)47-66(85-76)51-39-57(81(13,14)15)44-58(40-51)82(16,17)18/h29-49H,19-28H2,1-18H3.

What are the key properties of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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?

16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-9,23-ditert-butyl-5,27-dicyclohexyl-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 1147.50 g/mol, XLogP of 20.70, 5 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]-9,23-ditert-butyl-5,27-dicyclohexyl-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 169047445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).