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

C124H99BN4O2 — CID 171596339

About 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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 171596339) has the molecular formula C124H99BN4O2 and a molecular weight of 1687.99 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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: 171596339
• Molecular Formula: C124H99BN4O2
• Molecular Weight: 1687.99 g/mol
• Exact Mass: 1686.79
• IUPAC Name: 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc4N(c4c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc4-c4cccc5oc6ccccc6c45)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C124H99BN4O2/c1-121(2,3)84-56-61-106-98(67-84)99-68-85(122(4,5)6)57-62-107(99)126(106)88-58-59-102-109(73-88)129(119-96(78-39-21-15-22-40-78)69-86(123(7,8)9)70-97(119)79-41-23-16-24-42-79)111-75-89(127-104-49-29-25-43-90(104)91-44-26-30-50-105(91)127)74-110-118(111)125(102)103-66-80(83-64-81(76-35-17-13-18-36-76)63-82(65-83)77-37-19-14-20-38-77)55-60-108(103)128(110)120-100(92-47-33-53-114-116(92)94-45-27-31-51-112(94)130-114)71-87(124(10,11)12)72-101(120)93-48-34-54-115-117(93)95-46-28-32-52-113(95)131-115/h13-75H,1-12H3
• InChIKey: ILLBNQONVNQLQQ-UHFFFAOYSA-N
• XLogP: 32.62
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1687.99
LogP ≤ 5	32.62
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-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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 171596339) is 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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(-c2ccccc2)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)ccc4N(c4c(-c5cccc6oc7ccccc7c56)cc(C(C)(C)C)cc4-c4cccc5oc6ccccc6c45)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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 ILLBNQONVNQLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H99BN4O2/c1-121(2,3)84-56-61-106-98(67-84)99-68-85(122(4,5)6)57-62-107(99)126(106)88-58-59-102-109(73-88)129(119-96(78-39-21-15-22-40-78)69-86(123(7,8)9)70-97(119)79-41-23-16-24-42-79)111-75-89(127-104-49-29-25-43-90(104)91-44-26-30-50-105(91)127)74-110-118(111)125(102)103-66-80(83-64-81(76-35-17-13-18-36-76)63-82(65-83)77-37-19-14-20-38-77)55-60-108(103)128(110)120-100(92-47-33-53-114-116(92)94-45-27-31-51-112(94)130-114)71-87(124(10,11)12)72-101(120)93-48-34-54-115-117(93)95-46-28-32-52-113(95)131-115/h13-75H,1-12H3.

What are the key properties of 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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 1687.99 g/mol, XLogP of 32.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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 171596339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).