8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene

C98H73BN4O — CID 171423552

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171423552) has the molecular formula C98H73BN4O and a molecular weight of 1351.61 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171423552
• Molecular Formula: C98H73BN4O
• Molecular Weight: 1351.61 g/mol
• Exact Mass: 1350.70
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c1B1c3c([2H])cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C98H73BN4O/c1-97(2,3)68-56-77(62-29-11-7-12-30-62)95(78(57-68)63-31-13-8-14-32-63)102-88-60-70(100-84-42-24-19-37-72(84)73-38-20-25-43-85(73)100)48-50-82(88)99-83-51-49-71(101-86-44-26-21-39-74(86)75-40-22-27-45-87(75)101)61-89(83)103(91-55-67(54-90(102)94(91)99)66-47-52-93-81(53-66)76-41-23-28-46-92(76)104-93)96-79(64-33-15-9-16-34-64)58-69(98(4,5)6)59-80(96)65-35-17-10-18-36-65/h7-61H,1-6H3/i19D,20D,21D,22D,24D,25D,26D,27D,37D,38D,39D,40D,42D,43D,44D,45D,50D,51D
• InChIKey: QCQYHEQIOZTCSR-LXRFKGJVSA-N
• XLogP: 24.79
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.61
LogP ≤ 5	24.79
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171423552) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c1B1c3c([2H])cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is QCQYHEQIOZTCSR-LXRFKGJVSA-N. The full InChI is InChI=1S/C98H73BN4O/c1-97(2,3)68-56-77(62-29-11-7-12-30-62)95(78(57-68)63-31-13-8-14-32-63)102-88-60-70(100-84-42-24-19-37-72(84)73-38-20-25-43-85(73)100)48-50-82(88)99-83-51-49-71(101-86-44-26-21-39-74(86)75-40-22-27-45-87(75)101)61-89(83)103(91-55-67(54-90(102)94(91)99)66-47-52-93-81(53-66)76-41-23-28-46-92(76)104-93)96-79(64-33-15-9-16-34-64)58-69(98(4,5)6)59-80(96)65-35-17-10-18-36-65/h7-61H,1-6H3/i19D,20D,21D,22D,24D,25D,26D,27D,37D,38D,39D,40D,42D,43D,44D,45D,50D,51D.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene?

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1351.61 g/mol, XLogP of 24.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-dibenzofuran-2-yl-5,17-bis(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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171423552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).