8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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

C128H123BN4O2 — CID 171596334

About 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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

8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171596334) has the molecular formula C128H123BN4O2 and a molecular weight of 1764.25 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: 171596334
• Molecular Formula: C128H123BN4O2
• Molecular Weight: 1764.25 g/mol
• Exact Mass: 1763.00
• IUPAC Name: 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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: [2H]c1c([2H])c([2H])c2c(oc3cccc(-c4cc(C(C)(C)C)cc(-c5cccc6oc7ccccc7c56)c4N4c5cc(-n6c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc76)ccc5B5c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6N(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc4c65)c32)c1[2H]
• InChI: InChI=1S/C128H123BN4O2/c1-121(2,3)80-51-59-104-98(66-80)99-67-81(122(4,5)6)52-60-105(99)130(104)88-53-57-102-108(74-88)132(119-96(76-37-27-25-28-38-76)68-86(127(19,20)21)69-97(119)77-39-29-26-30-40-77)110-63-79(78-61-84(125(13,14)15)65-85(62-78)126(16,17)18)64-111-118(110)129(102)103-58-54-89(131-106-72-82(123(7,8)9)49-55-90(106)91-56-50-83(73-107(91)131)124(10,11)12)75-109(103)133(111)120-100(92-43-35-47-114-116(92)94-41-31-33-45-112(94)134-114)70-87(128(22,23)24)71-101(120)93-44-36-48-115-117(93)95-42-32-34-46-113(95)135-115/h25-75H,1-24H3/i31D,33D,41D,45D
• InChIKey: LLPLIWICXFNNBW-RXHVZFJZSA-N
• XLogP: 34.48
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1764.25
LogP ≤ 5	34.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171596334) is 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 [2H]c1c([2H])c([2H])c2c(oc3cccc(-c4cc(C(C)(C)C)cc(-c5cccc6oc7ccccc7c56)c4N4c5cc(-n6c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc76)ccc5B5c6ccc(-n7c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)ccc87)cc6N(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6cc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc4c65)c32)c1[2H].

What is the InChIKey of 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 LLPLIWICXFNNBW-RXHVZFJZSA-N. The full InChI is InChI=1S/C128H123BN4O2/c1-121(2,3)80-51-59-104-98(66-80)99-67-81(122(4,5)6)52-60-105(99)130(104)88-53-57-102-108(74-88)132(119-96(76-37-27-25-28-38-76)68-86(127(19,20)21)69-97(119)77-39-29-26-30-40-77)110-63-79(78-61-84(125(13,14)15)65-85(62-78)126(16,17)18)64-111-118(110)129(102)103-58-54-89(131-106-72-82(123(7,8)9)49-55-90(106)91-56-50-83(73-107(91)131)124(10,11)12)75-109(103)133(111)120-100(92-43-35-47-114-116(92)94-41-31-33-45-112(94)134-114)70-87(128(22,23)24)71-101(120)93-44-36-48-115-117(93)95-42-32-34-46-113(95)135-115/h25-75H,1-24H3/i31D,33D,41D,45D.

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

8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 1764.25 g/mol, XLogP of 34.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-dibenzofuran-1-yl-6-(6,7,8,9-tetradeuteriodibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-5-(2,7-ditert-butylcarbazol-9-yl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-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 171596334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).