8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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

C126H112BN3O2 — CID 171596274

About 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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 171596274) has the molecular formula C126H112BN3O2 and a molecular weight of 1711.11 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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: 171596274
• Molecular Formula: C126H112BN3O2
• Molecular Weight: 1711.11 g/mol
• Exact Mass: 1709.88
• IUPAC Name: 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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)c2ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C126H112BN3O2/c1-121(2,3)87-54-59-106-100(70-87)101-71-88(122(4,5)6)55-60-107(101)128(106)93-56-57-104-109(76-93)130(119-98(79-41-27-21-28-42-79)72-91(125(13,14)15)73-99(119)80-43-29-22-30-44-80)111-68-86(85-64-89(123(7,8)9)69-90(65-85)124(10,11)12)67-110-118(111)127(104)105-66-81(84-62-82(77-37-23-19-24-38-77)61-83(63-84)78-39-25-20-26-40-78)53-58-108(105)129(110)120-102(94-47-35-51-114-116(94)96-45-31-33-49-112(96)131-114)74-92(126(16,17)18)75-103(120)95-48-36-52-115-117(95)97-46-32-34-50-113(97)132-115/h19-76H,1-18H3
• InChIKey: HNKBKJFUQYUWNM-UHFFFAOYSA-N
• XLogP: 33.79
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1711.11
LogP ≤ 5	33.79
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 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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 171596274) is 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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)c2ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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 HNKBKJFUQYUWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H112BN3O2/c1-121(2,3)87-54-59-106-100(70-87)101-71-88(122(4,5)6)55-60-107(101)128(106)93-56-57-104-109(76-93)130(119-98(79-41-27-21-28-42-79)72-91(125(13,14)15)73-99(119)80-43-29-22-30-44-80)111-68-86(85-64-89(123(7,8)9)69-90(65-85)124(10,11)12)67-110-118(111)127(104)105-66-81(84-62-82(77-37-23-19-24-38-77)61-83(63-84)78-39-25-20-26-40-78)53-58-108(105)129(110)120-102(94-47-35-51-114-116(94)96-45-31-33-49-112(96)131-114)74-92(126(16,17)18)75-103(120)95-48-36-52-115-117(95)97-46-32-34-50-113(97)132-115/h19-76H,1-18H3.

What are the key properties of 8-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-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 1711.11 g/mol, XLogP of 33.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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)-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 171596274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).