4,18-diethyl-8-(4-ethylphenyl)-14-(4-triphenylen-1-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

C54H43BN2 — CID 171740525

About 4,18-diethyl-8-(4-ethylphenyl)-14-(4-triphenylen-1-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-triphenylen-1-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 171740525) has the molecular formula C54H43BN2 and a molecular weight of 730.76 g/mol. Its IUPAC name is 4,18-diethyl-8-(4-ethylphenyl)-14-(4-triphenylen-1-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-triphenylen-1-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: 171740525
• Molecular Formula: C54H43BN2
• Molecular Weight: 730.76 g/mol
• Exact Mass: 730.35
• IUPAC Name: 4,18-diethyl-8-(4-ethylphenyl)-14-(4-triphenylen-1-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(-c5cccc6c7ccccc7c7ccccc7c56)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C54H43BN2/c1-4-35-21-27-39(28-22-35)56-49-31-23-36(5-2)33-47(49)55-48-34-37(6-3)24-32-50(48)57(52-20-12-19-51(56)54(52)55)40-29-25-38(26-30-40)41-17-11-18-46-44-14-8-7-13-42(44)43-15-9-10-16-45(43)53(41)46/h7-34H,4-6H2,1-3H3
• InChIKey: YFAJPAKLVVQCTN-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	12.58
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-triphenylen-1-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-triphenylen-1-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 171740525) is 4,18-diethyl-8-(4-ethylphenyl)-14-(4-triphenylen-1-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-triphenylen-1-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-triphenylen-1-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(-c5cccc6c7ccccc7c7ccccc7c56)cc4)c4cccc2c43)cc1.

What is the InChIKey of 4,18-diethyl-8-(4-ethylphenyl)-14-(4-triphenylen-1-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 YFAJPAKLVVQCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43BN2/c1-4-35-21-27-39(28-22-35)56-49-31-23-36(5-2)33-47(49)55-48-34-37(6-3)24-32-50(48)57(52-20-12-19-51(56)54(52)55)40-29-25-38(26-30-40)41-17-11-18-46-44-14-8-7-13-42(44)43-15-9-10-16-45(43)53(41)46/h7-34H,4-6H2,1-3H3.

What are the key properties of 4,18-diethyl-8-(4-ethylphenyl)-14-(4-triphenylen-1-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-triphenylen-1-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 730.76 g/mol, XLogP of 12.58, 6 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-triphenylen-1-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 171740525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).