14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

C96H78BN3O — CID 172526689

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

14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172526689) has the molecular formula C96H78BN3O and a molecular weight of 1308.56 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 172526689
• Molecular Formula: C96H78BN3O
• Molecular Weight: 1308.56 g/mol
• Exact Mass: 1307.67
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cccc4oc5ccccc5c34)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C96H78BN3O/c1-94(2,3)70-50-68(51-71(57-70)95(4,5)6)65-45-47-81-85(54-65)99(74-52-66(61-29-14-10-15-30-61)49-67(53-74)62-31-16-11-17-32-62)87-55-69(75-40-28-44-90-91(75)78-39-24-27-43-89(78)101-90)56-88-92(87)97(81)82-48-46-73(98-83-41-25-22-37-76(83)77-38-23-26-42-84(77)98)60-86(82)100(88)93-79(63-33-18-12-19-34-63)58-72(96(7,8)9)59-80(93)64-35-20-13-21-36-64/h10-60H,1-9H3/i22D,23D,25D,26D,37D,38D,41D,42D
• InChIKey: OBHVCFHONQVGGB-VQAZRXDGSA-N
• XLogP: 24.66
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1308.56
LogP ≤ 5	24.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172526689) is 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cccc4oc5ccccc5c34)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 OBHVCFHONQVGGB-VQAZRXDGSA-N. The full InChI is InChI=1S/C96H78BN3O/c1-94(2,3)70-50-68(51-71(57-70)95(4,5)6)65-45-47-81-85(54-65)99(74-52-66(61-29-14-10-15-30-61)49-67(53-74)62-31-16-11-17-32-62)87-55-69(75-40-28-44-90-91(75)78-39-24-27-43-89(78)101-90)56-88-92(87)97(81)82-48-46-73(98-83-41-25-22-37-76(83)77-38-23-26-42-84(77)98)60-86(82)100(88)93-79(63-33-18-12-19-34-63)58-72(96(7,8)9)59-80(93)64-35-20-13-21-36-64/h10-60H,1-9H3/i22D,23D,25D,26D,37D,38D,41D,42D.

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

14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1308.56 g/mol, XLogP of 24.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-11-dibenzofuran-1-yl-5-(3,5-ditert-butylphenyl)-8-(3,5-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172526689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).