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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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

C125H102BN3O2 — CID 171596333

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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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 171596333) has the molecular formula C125H102BN3O2 and a molecular weight of 1692.04 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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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: 171596333
• Molecular Formula: C125H102BN3O2
• Molecular Weight: 1692.04 g/mol
• Exact Mass: 1690.83
• 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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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]C([2H])([2H])c1cc(-c2ccccc2)cc(-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)c1
• InChI: InChI=1S/C125H102BN3O2/c1-77-61-84(78-35-19-14-20-36-78)63-85(62-77)89-68-111-119-112(69-89)129(120-99(81-41-25-17-26-42-81)72-92(124(8,9)10)73-100(120)82-43-27-18-28-44-82)110-76-94(127-107-59-54-90(122(2,3)4)70-101(107)102-71-91(123(5,6)7)55-60-108(102)127)56-57-105(110)126(119)106-67-83(88-65-86(79-37-21-15-22-38-79)64-87(66-88)80-39-23-16-24-40-80)53-58-109(106)128(111)121-103(95-47-33-51-115-117(95)97-45-29-31-49-113(97)130-115)74-93(125(11,12)13)75-104(121)96-48-34-52-116-118(96)98-46-30-32-50-114(98)131-116/h14-76H,1-13H3/i1D3
• InChIKey: JKBPIBNQJWCUGP-FIBGUPNXSA-N
• XLogP: 33.17
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1692.04
LogP ≤ 5	33.17
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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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 171596333) 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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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]C([2H])([2H])c1cc(-c2ccccc2)cc(-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)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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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 JKBPIBNQJWCUGP-FIBGUPNXSA-N. The full InChI is InChI=1S/C125H102BN3O2/c1-77-61-84(78-35-19-14-20-36-78)63-85(62-77)89-68-111-119-112(69-89)129(120-99(81-41-25-17-26-42-81)72-92(124(8,9)10)73-100(120)82-43-27-18-28-44-82)110-76-94(127-107-59-54-90(122(2,3)4)70-101(107)102-71-91(123(5,6)7)55-60-108(102)127)56-57-105(110)126(119)106-67-83(88-65-86(79-37-21-15-22-38-79)64-87(66-88)80-39-23-16-24-40-80)53-58-109(106)128(111)121-103(95-47-33-51-115-117(95)97-45-29-31-49-113(97)130-115)74-93(125(11,12)13)75-104(121)96-48-34-52-116-118(96)98-46-30-32-50-114(98)131-116/h14-76H,1-13H3/i1D3.

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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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 1692.04 g/mol, XLogP of 33.17, 13 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)-4-(3,5-diphenylphenyl)-11-[3-phenyl-5-(trideuteriomethyl)phenyl]-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 171596333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).