16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C86H87BN4 — CID 169047521

About 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 169047521) has the molecular formula C86H87BN4 and a molecular weight of 1187.48 g/mol. Its IUPAC name is 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 169047521
• Molecular Formula: C86H87BN4
• Molecular Weight: 1187.48 g/mol
• Exact Mass: 1186.70
• IUPAC Name: 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)-n3c6ccc(-c7ccccc7)cc6c6cc(C7CCCCC7)cc(c63)B5c3cc(C5CCCCC5)cc5c6cc(-c7ccccc7)ccc6n-4c35)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C86H87BN4/c1-83(2,3)63-37-60(38-64(49-63)84(4,5)6)73-51-74(61-39-65(85(7,8)9)50-66(40-61)86(10,11)12)89-82(88-73)62-47-77-79-78(48-62)91-76-36-34-57(53-27-19-14-20-28-53)42-68(76)70-44-59(55-31-23-16-24-32-55)46-72(81(70)91)87(79)71-45-58(54-29-21-15-22-30-54)43-69-67-41-56(52-25-17-13-18-26-52)33-35-75(67)90(77)80(69)71/h13-14,17-20,25-28,33-51,54-55H,15-16,21-24,29-32H2,1-12H3
• InChIKey: CVWFVFGCJLVYHW-UHFFFAOYSA-N
• XLogP: 21.43
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.48
LogP ≤ 5	21.43
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]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 169047521) is 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc4c5c(c3)-n3c6ccc(-c7ccccc7)cc6c6cc(C7CCCCC7)cc(c63)B5c3cc(C5CCCCC5)cc5c6cc(-c7ccccc7)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]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is CVWFVFGCJLVYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H87BN4/c1-83(2,3)63-37-60(38-64(49-63)84(4,5)6)73-51-74(61-39-65(85(7,8)9)50-66(40-61)86(10,11)12)89-82(88-73)62-47-77-79-78(48-62)91-76-36-34-57(53-27-19-14-20-28-53)42-68(76)70-44-59(55-31-23-16-24-32-55)46-72(81(70)91)87(79)71-45-58(54-29-21-15-22-30-54)43-69-67-41-56(52-25-17-13-18-26-52)33-35-75(67)90(77)80(69)71/h13-14,17-20,25-28,33-51,54-55H,15-16,21-24,29-32H2,1-12H3.

What are the key properties of 16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

16-[4,6-bis(3,5-ditert-butylphenyl)pyrimidin-2-yl]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 1187.48 g/mol, XLogP of 21.43, 7 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]-4,28-dicyclohexyl-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 169047521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).