11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C66H48B2N4 — CID 172603755

About 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 172603755) has the molecular formula C66H48B2N4 and a molecular weight of 918.76 g/mol. Its IUPAC name is 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 172603755
• Molecular Formula: C66H48B2N4
• Molecular Weight: 918.76 g/mol
• Exact Mass: 918.41
• IUPAC Name: 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: CCc1ccc(N2c3cccc4c3B3c5c-4cccc5N(c4ccc(CCc5ccc(N6c7cccc8c7B7c9c-8cccc9N(c8ccccc8)c8cccc6c87)cc5)cc4)c4cc(CC)cc2c43)cc1
• InChI: InChI=1S/C66H48B2N4/c1-3-41-27-33-47(34-28-41)71-55-21-10-17-51-52-18-11-22-56-64(52)68(63(51)55)66-59(71)39-42(4-2)40-60(66)72(56)48-37-31-44(32-38-48)26-25-43-29-35-46(36-30-43)70-54-20-9-16-50-49-15-8-19-53-61(49)67(62(50)54)65-57(23-12-24-58(65)70)69(53)45-13-6-5-7-14-45/h5-24,27-40H,3-4,25-26H2,1-2H3
• InChIKey: XSFCDYVMCVGCMZ-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.76
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 172603755) is 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is CCc1ccc(N2c3cccc4c3B3c5c-4cccc5N(c4ccc(CCc5ccc(N6c7cccc8c7B7c9c-8cccc9N(c8ccccc8)c8cccc6c87)cc5)cc4)c4cc(CC)cc2c43)cc1.

What is the InChIKey of 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is XSFCDYVMCVGCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48B2N4/c1-3-41-27-33-47(34-28-41)71-55-21-10-17-51-52-18-11-22-56-64(52)68(63(51)55)66-59(71)39-42(4-2)40-60(66)72(56)48-37-31-44(32-38-48)26-25-43-29-35-46(36-30-43)70-54-20-9-16-50-49-15-8-19-53-61(49)67(62(50)54)65-57(23-12-24-58(65)70)69(53)45-13-6-5-7-14-45/h5-24,27-40H,3-4,25-26H2,1-2H3.

What are the key properties of 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 918.76 g/mol, XLogP of 12.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethyl-8-(4-ethylphenyl)-14-[4-[2-[4-(14-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]ethyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 172603755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).