9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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

C54H45BN2 — CID 169018607

About 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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

9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 169018607) has the molecular formula C54H45BN2 and a molecular weight of 732.78 g/mol. Its IUPAC name is 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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: 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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: 169018607
• Molecular Formula: C54H45BN2
• Molecular Weight: 732.78 g/mol
• Exact Mass: 732.37
• IUPAC Name: 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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: C=Cc1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5c(-c6ccc(C=C)cc6)ccc(c52)B4c2cccc4c5cc(C(C)(C)C)ccc5n-3c24)cc1
• InChI: InChI=1S/C54H45BN2/c1-9-32-14-18-34(19-15-32)36-28-47-50-48(29-36)57-46-27-23-38(54(6,7)8)31-42(46)49-39(35-20-16-33(10-2)17-21-35)24-25-44(52(49)57)55(50)43-13-11-12-40-41-30-37(53(3,4)5)22-26-45(41)56(47)51(40)43/h9-31H,1-2H2,3-8H3
• InChIKey: CHJTZXJTYGSCLO-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.78
LogP ≤ 5	12.24
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 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 169018607) is 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 C=Cc1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5c(-c6ccc(C=C)cc6)ccc(c52)B4c2cccc4c5cc(C(C)(C)C)ccc5n-3c24)cc1.

What is the InChIKey of 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 CHJTZXJTYGSCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45BN2/c1-9-32-14-18-34(19-15-32)36-28-47-50-48(29-36)57-46-27-23-38(54(6,7)8)31-42(46)49-39(35-20-16-33(10-2)17-21-35)24-25-44(52(49)57)55(50)43-13-11-12-40-41-30-37(53(3,4)5)22-26-45(41)56(47)51(40)43/h9-31H,1-2H2,3-8H3.

What are the key properties of 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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?

9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 732.78 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-ditert-butyl-5,16-bis(4-ethenylphenyl)-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 169018607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).