23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C61H55BN2 — CID 166566757

About 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 166566757) has the molecular formula C61H55BN2 and a molecular weight of 826.94 g/mol. Its IUPAC name is 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 166566757
• Molecular Formula: C61H55BN2
• Molecular Weight: 826.94 g/mol
• Exact Mass: 826.45
• IUPAC Name: 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: CCC(C)(C)c1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2c4ccccc4cc4c(-c5ccccc5)c(-c5ccccc5)n-3c24)cc1
• InChI: InChI=1S/C61H55BN2/c1-10-61(8,9)42-27-25-37(26-28-42)41-32-51-55-52(33-41)64-56(39-21-15-12-16-22-39)53(38-19-13-11-14-20-38)48-31-40-23-17-18-24-45(40)54(58(48)64)62(55)49-36-44(60(5,6)7)35-47-46-34-43(59(2,3)4)29-30-50(46)63(51)57(47)49/h11-36H,10H2,1-9H3
• InChIKey: DZUVTUWCFAURSC-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.94
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 166566757) is 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is CCC(C)(C)c1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2c4ccccc4cc4c(-c5ccccc5)c(-c5ccccc5)n-3c24)cc1.

What is the InChIKey of 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is DZUVTUWCFAURSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55BN2/c1-10-61(8,9)42-27-25-37(26-28-42)41-32-51-55-52(33-41)64-56(39-21-15-12-16-22-39)53(38-19-13-11-14-20-38)48-31-40-23-17-18-24-45(40)54(58(48)64)62(55)49-36-44(60(5,6)7)35-47-46-34-43(59(2,3)4)29-30-50(46)63(51)57(47)49/h11-36H,10H2,1-9H3.

What are the key properties of 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 826.94 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23,28-ditert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 166566757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).