11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

C110H80BN3O2 — CID 177078378

About 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 177078378) has the molecular formula C110H80BN3O2 and a molecular weight of 1494.73 g/mol. Its IUPAC name is 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 177078378
• Molecular Formula: C110H80BN3O2
• Molecular Weight: 1494.73 g/mol
• Exact Mass: 1493.68
• IUPAC Name: 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)cc3c1B2c1cc(-c2cc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)c2)ccc1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C110H80BN3O2/c1-109(2,3)78-56-58-80(93(67-78)110(4,5)6)77-65-100-104-101(66-77)114(106-83(71-35-15-9-16-36-71)45-28-46-84(106)72-37-17-10-18-38-72)99-68-79(112-96-51-23-19-39-87(96)88-40-20-24-52-97(88)112)57-59-94(99)111(104)95-64-73(55-60-98(95)113(100)105-81(69-31-11-7-12-32-69)43-27-44-82(105)70-33-13-8-14-34-70)74-61-75(85-47-29-49-91-89-41-21-25-53-102(89)115-107(85)91)63-76(62-74)86-48-30-50-92-90-42-22-26-54-103(90)116-108(86)92/h7-68H,1-6H3/i19D,20D,23D,24D,39D,40D,51D,52D
• InChIKey: OCHQPUJAIDSGNG-PHCHZYEHSA-N
• XLogP: 28.60
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1494.73
LogP ≤ 5	28.60
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-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 177078378) is 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3ccc(C(C)(C)C)cc3C(C)(C)C)cc3c1B2c1cc(-c2cc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)c2)ccc1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 OCHQPUJAIDSGNG-PHCHZYEHSA-N. The full InChI is InChI=1S/C110H80BN3O2/c1-109(2,3)78-56-58-80(93(67-78)110(4,5)6)77-65-100-104-101(66-77)114(106-83(71-35-15-9-16-36-71)45-28-46-84(106)72-37-17-10-18-38-72)99-68-79(112-96-51-23-19-39-87(96)88-40-20-24-52-97(88)112)57-59-94(99)111(104)95-64-73(55-60-98(95)113(100)105-81(69-31-11-7-12-32-69)43-27-44-82(105)70-33-13-8-14-34-70)74-61-75(85-47-29-49-91-89-41-21-25-53-102(89)115-107(85)91)63-76(62-74)86-48-30-50-92-90-42-22-26-54-103(90)116-108(86)92/h7-68H,1-6H3/i19D,20D,23D,24D,39D,40D,51D,52D.

What are the key properties of 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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?

11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1494.73 g/mol, XLogP of 28.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,4-ditert-butylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-8,14-bis(2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 177078378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).