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

C138H116BN3O4 — CID 171596181

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

8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 171596181) has the molecular formula C138H116BN3O4 and a molecular weight of 1891.27 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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: 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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: 171596181
• Molecular Formula: C138H116BN3O4
• Molecular Weight: 1891.27 g/mol
• Exact Mass: 1889.91
• IUPAC Name: 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc2-c2cccc5oc6ccccc6c25)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc2N3c2c(-c3cccc4oc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3oc4ccccc4c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C138H116BN3O4/c1-133(2,3)89-58-63-112-104(74-89)105-75-90(134(4,5)6)59-64-113(105)140(112)95-60-61-110-115(80-95)142(132-108(98-47-35-55-124-128(98)102-43-27-31-51-120(102)145-124)78-94(138(16,17)18)79-109(132)99-48-36-56-125-129(99)103-44-28-32-52-121(103)146-125)117-72-88(87-68-91(135(7,8)9)73-92(69-87)136(10,11)12)71-116-130(117)139(110)111-70-83(86-66-84(81-37-21-19-22-38-81)65-85(67-86)82-39-23-20-24-40-82)57-62-114(111)141(116)131-106(96-45-33-53-122-126(96)100-41-25-29-49-118(100)143-122)76-93(137(13,14)15)77-107(131)97-46-34-54-123-127(97)101-42-26-30-50-119(101)144-123/h19-80H,1-18H3
• InChIKey: OZYPGJGPXQZKJS-UHFFFAOYSA-N
• XLogP: 37.58
• TPSA: 63.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1891.27
LogP ≤ 5	37.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 171596181) is 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc2-c2cccc5oc6ccccc6c25)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc2N3c2c(-c3cccc4oc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3oc4ccccc4c23)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 OZYPGJGPXQZKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H116BN3O4/c1-133(2,3)89-58-63-112-104(74-89)105-75-90(134(4,5)6)59-64-113(105)140(112)95-60-61-110-115(80-95)142(132-108(98-47-35-55-124-128(98)102-43-27-31-51-120(102)145-124)78-94(138(16,17)18)79-109(132)99-48-36-56-125-129(99)103-44-28-32-52-121(103)146-125)117-72-88(87-68-91(135(7,8)9)73-92(69-87)136(10,11)12)71-116-130(117)139(110)111-70-83(86-66-84(81-37-21-19-22-38-81)65-85(67-86)82-39-23-20-24-40-82)57-62-114(111)141(116)131-106(96-45-33-53-122-126(96)100-41-25-29-49-118(100)143-122)76-93(137(13,14)15)77-107(131)97-46-34-54-123-127(97)101-42-26-30-50-119(101)144-123/h19-80H,1-18H3.

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

8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 1891.27 g/mol, XLogP of 37.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-4-(3,5-diphenylphenyl)-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 171596181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).