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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

C46H29BN2 — CID 169018523

About 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 169018523) has the molecular formula C46H29BN2 and a molecular weight of 620.56 g/mol. Its IUPAC name is 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• PubChem CID: 169018523
• Molecular Formula: C46H29BN2
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.24
• IUPAC Name: 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
• SMILES: C=Cc1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5c(-c6ccc(C=C)cc6)ccc(c52)B4c2cccc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C46H29BN2/c1-3-28-16-20-30(21-17-28)32-26-41-44-42(27-32)49-40-15-8-6-11-36(40)43-33(31-22-18-29(4-2)19-23-31)24-25-38(46(43)49)47(44)37-13-9-12-35-34-10-5-7-14-39(34)48(41)45(35)37/h3-27H,1-2H2
• InChIKey: FSDRNVMTKCTDEY-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	9.64
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 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The IUPAC name of 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 169018523) is 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

What is the SMILES notation for 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The canonical SMILES for 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is C=Cc1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5c(-c6ccc(C=C)cc6)ccc(c52)B4c2cccc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The InChIKey is FSDRNVMTKCTDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29BN2/c1-3-28-16-20-30(21-17-28)32-26-41-44-42(27-32)49-40-15-8-6-11-36(40)43-33(31-22-18-29(4-2)19-23-31)24-25-38(46(43)49)47(44)37-13-9-12-35-34-10-5-7-14-39(34)48(41)45(35)37/h3-27H,1-2H2.

What are the key properties of 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 620.56 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169018523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).