11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene

C111H80BN3O2 — CID 174083318

About 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene

11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene (PubChem CID 174083318) has the molecular formula C111H80BN3O2 and a molecular weight of 1498.69 g/mol. Its IUPAC name is 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene
• PubChem CID: 174083318
• Molecular Formula: C111H80BN3O2
• Molecular Weight: 1498.69 g/mol
• Exact Mass: 1497.63
• IUPAC Name: 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene
• SMILES: CCC1CC2CCC(C2)N1c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1ccc(-c4cccc5c4oc4c(-c6ccccc6)cccc45)cc1B3c1cc(-c3cccc4c3oc3c(-c5ccccc5)cccc34)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C111H80BN3O2/c1-2-84-61-71-55-58-85(62-71)113(84)86-69-103-105-104(70-86)115(107-97(78-43-23-9-24-44-78)65-83(73-33-13-4-14-34-73)66-98(107)79-45-25-10-26-46-79)102-60-57-81(90-50-30-54-94-92-52-28-48-88(109(92)117-111(90)94)75-37-17-6-18-38-75)68-100(102)112(105)99-67-80(89-49-29-53-93-91-51-27-47-87(108(91)116-110(89)93)74-35-15-5-16-36-74)56-59-101(99)114(103)106-95(76-39-19-7-20-40-76)63-82(72-31-11-3-12-32-72)64-96(106)77-41-21-8-22-42-77/h3-54,56-57,59-60,63-71,84-85H,2,55,58,61-62H2,1H3
• InChIKey: UJIRAPQSTOAQPG-UHFFFAOYSA-N
• XLogP: 28.40
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1498.69
LogP ≤ 5	28.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene?

The IUPAC name of 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene (CID 174083318) is 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene.

What is the SMILES notation for 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene?

The canonical SMILES for 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene is CCC1CC2CCC(C2)N1c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1ccc(-c4cccc5c4oc4c(-c6ccccc6)cccc45)cc1B3c1cc(-c3cccc4c3oc3c(-c5ccccc5)cccc34)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene?

The InChIKey is UJIRAPQSTOAQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H80BN3O2/c1-2-84-61-71-55-58-85(62-71)113(84)86-69-103-105-104(70-86)115(107-97(78-43-23-9-24-44-78)65-83(73-33-13-4-14-34-73)66-98(107)79-45-25-10-26-46-79)102-60-57-81(90-50-30-54-94-92-52-28-48-88(109(92)117-111(90)94)75-37-17-6-18-38-75)68-100(102)112(105)99-67-80(89-49-29-53-93-91-51-27-47-87(108(91)116-110(89)93)74-35-15-5-16-36-74)56-59-101(99)114(103)106-95(76-39-19-7-20-40-76)63-82(72-31-11-3-12-32-72)64-96(106)77-41-21-8-22-42-77/h3-54,56-57,59-60,63-71,84-85H,2,55,58,61-62H2,1H3.

What are the key properties of 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene?

11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene has a molecular weight of 1498.69 g/mol, XLogP of 28.40, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-ethyl-2-azabicyclo[3.2.1]octan-2-yl)-4,18-bis(6-phenyldibenzofuran-4-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene is sourced from PubChem (CID 174083318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).