23,28-ditert-butyl-16-(4-tert-butylphenyl)-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

C60H53BN2 — CID 166566711

About 23,28-ditert-butyl-16-(4-tert-butylphenyl)-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-tert-butylphenyl)-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 166566711) has the molecular formula C60H53BN2 and a molecular weight of 812.91 g/mol. Its IUPAC name is 23,28-ditert-butyl-16-(4-tert-butylphenyl)-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-tert-butylphenyl)-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: 166566711
• Molecular Formula: C60H53BN2
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.43
• IUPAC Name: 23,28-ditert-butyl-16-(4-tert-butylphenyl)-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: CC(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/C60H53BN2/c1-58(2,3)41-26-24-36(25-27-41)40-31-50-54-51(32-40)63-55(38-20-14-11-15-21-38)52(37-18-12-10-13-19-37)47-30-39-22-16-17-23-44(39)53(57(47)63)61(54)48-35-43(60(7,8)9)34-46-45-33-42(59(4,5)6)28-29-49(45)62(50)56(46)48/h10-35H,1-9H3
• InChIKey: BRGMWPYPHFLYGH-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	13.92
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-tert-butylphenyl)-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-tert-butylphenyl)-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 166566711) is 23,28-ditert-butyl-16-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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 CC(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-tert-butylphenyl)-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 BRGMWPYPHFLYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53BN2/c1-58(2,3)41-26-24-36(25-27-41)40-31-50-54-51(32-40)63-55(38-20-14-11-15-21-38)52(37-18-12-10-13-19-37)47-30-39-22-16-17-23-44(39)53(57(47)63)61(54)48-35-43(60(7,8)9)34-46-45-33-42(59(4,5)6)28-29-49(45)62(50)56(46)48/h10-35H,1-9H3.

What are the key properties of 23,28-ditert-butyl-16-(4-tert-butylphenyl)-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-tert-butylphenyl)-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 812.91 g/mol, XLogP of 13.92, 3 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-tert-butylphenyl)-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 166566711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).