8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C56H40BN3 — CID 163993903

About 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 163993903) has the molecular formula C56H40BN3 and a molecular weight of 765.77 g/mol. Its IUPAC name is 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 163993903
• Molecular Formula: C56H40BN3
• Molecular Weight: 765.77 g/mol
• Exact Mass: 765.33
• IUPAC Name: 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccc6c(c5)CC6)c5cccc3c54)c2)cc1
• InChI: InChI=1S/C56H40BN3/c1-5-15-39(16-6-1)42-19-13-24-47(35-42)59-52-25-14-26-53-56(52)57(50-33-30-44(37-54(50)59)40-17-7-2-8-18-40)51-34-32-49(38-55(51)60(53)48-31-29-41-27-28-43(41)36-48)58(45-20-9-3-10-21-45)46-22-11-4-12-23-46/h1-26,29-38H,27-28H2
• InChIKey: UDAGBKPCCMUFGZ-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.77
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 163993903) is 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccc6c(c5)CC6)c5cccc3c54)c2)cc1.

What is the InChIKey of 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is UDAGBKPCCMUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40BN3/c1-5-15-39(16-6-1)42-19-13-24-47(35-42)59-52-25-14-26-53-56(52)57(50-33-30-44(37-54(50)59)40-17-7-2-8-18-40)51-34-32-49(38-55(51)60(53)48-31-29-41-27-28-43(41)36-48)58(45-20-9-3-10-21-45)46-22-11-4-12-23-46/h1-26,29-38H,27-28H2.

What are the key properties of 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 765.77 g/mol, XLogP of 12.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N,N,17-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 163993903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).