6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene

C52H53BN2 — CID 168797328

About 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene

6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene (PubChem CID 168797328) has the molecular formula C52H53BN2 and a molecular weight of 716.82 g/mol. Its IUPAC name is 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
• PubChem CID: 168797328
• Molecular Formula: C52H53BN2
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.43
• IUPAC Name: 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cccc(c52)B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)cc1
• InChI: InChI=1S/C52H53BN2/c1-49(2,3)32-18-16-30(17-19-32)31-24-39-41-29-35(52(10,11)12)28-40-38-27-34(51(7,8)9)21-23-44(38)55(47(40)41)53-42-15-13-14-36-37-26-33(50(4,5)6)20-22-43(37)54(48(36)42)45(25-31)46(39)53/h13-29H,1-12H3
• InChIKey: NUBODCPRRKVRTP-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	12.70
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 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The IUPAC name of 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene (CID 168797328) is 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene.

What is the SMILES notation for 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The canonical SMILES for 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene is CC(C)(C)c1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cccc(c52)B4n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc-3c42)cc1.

What is the InChIKey of 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The InChIKey is NUBODCPRRKVRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53BN2/c1-49(2,3)32-18-16-30(17-19-32)31-24-39-41-29-35(52(10,11)12)28-40-38-27-34(51(7,8)9)21-23-44(38)55(47(40)41)53-42-15-13-14-36-37-26-33(50(4,5)6)20-22-43(37)54(48(36)42)45(25-31)46(39)53/h13-29H,1-12H3.

What are the key properties of 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene has a molecular weight of 716.82 g/mol, XLogP of 12.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene is sourced from PubChem (CID 168797328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).