4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C56H47BN2 — CID 171740478

About 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171740478) has the molecular formula C56H47BN2 and a molecular weight of 758.82 g/mol. Its IUPAC name is 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171740478
• Molecular Formula: C56H47BN2
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.38
• IUPAC Name: 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CCc1ccc(N2c3ccc(CC)cc3B3c4cc(CC)ccc4N(c4ccc(CC)c(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c4cccc2c43)cc1
• InChI: InChI=1S/C56H47BN2/c1-5-36-20-26-41(27-21-36)58-52-30-22-37(6-2)32-50(52)57-51-33-38(7-3)23-31-53(51)59(55-19-13-18-54(58)56(55)57)42-28-24-39(8-4)48(35-42)40-25-29-47-45-16-10-9-14-43(45)44-15-11-12-17-46(44)49(47)34-40/h9-35H,5-8H2,1-4H3
• InChIKey: CYZMBLJXWYELBA-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171740478) is 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CCc1ccc(N2c3ccc(CC)cc3B3c4cc(CC)ccc4N(c4ccc(CC)c(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is CYZMBLJXWYELBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2/c1-5-36-20-26-41(27-21-36)58-52-30-22-37(6-2)32-50(52)57-51-33-38(7-3)23-31-53(51)59(55-19-13-18-54(58)56(55)57)42-28-24-39(8-4)48(35-42)40-25-29-47-45-16-10-9-14-43(45)44-15-11-12-17-46(44)49(47)34-40/h9-35H,5-8H2,1-4H3.

What are the key properties of 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 758.82 g/mol, XLogP of 13.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171740478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).