8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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

C97H87BN4O — CID 172518494

About 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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 172518494) has the molecular formula C97H87BN4O and a molecular weight of 1351.70 g/mol. Its IUPAC name is 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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: 172518494
• Molecular Formula: C97H87BN4O
• Molecular Weight: 1351.70 g/mol
• Exact Mass: 1350.80
• IUPAC Name: 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3O4)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C97H87BN4O/c1-93(2,3)64-49-62(50-65(56-64)94(4,5)6)70-29-15-22-36-80(70)101-86-58-68(99-82-38-24-17-31-72(82)73-32-18-25-39-83(73)99)44-46-78(86)98-79-47-45-69(100-84-40-26-19-33-74(84)75-34-20-27-41-85(75)100)59-87(79)102(81-37-23-16-30-71(81)63-51-66(95(7,8)9)57-67(52-63)96(10,11)12)89-55-61(54-88(101)92(89)98)60-43-48-91-77(53-60)97(13,14)76-35-21-28-42-90(76)103-91/h15-59H,1-14H3/i17D,18D,19D,20D,24D,25D,26D,27D,31D,32D,33D,34D,38D,39D,40D,41D
• InChIKey: SDVUVQHNKNDRAF-KZDVZAANSA-N
• XLogP: 24.59
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.70
LogP ≤ 5	24.59
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[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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 172518494) is 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3O4)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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 SDVUVQHNKNDRAF-KZDVZAANSA-N. The full InChI is InChI=1S/C97H87BN4O/c1-93(2,3)64-49-62(50-65(56-64)94(4,5)6)70-29-15-22-36-80(70)101-86-58-68(99-82-38-24-17-31-72(82)73-32-18-25-39-83(73)99)44-46-78(86)98-79-47-45-69(100-84-40-26-19-33-74(84)75-34-20-27-41-85(75)100)59-87(79)102(81-37-23-16-30-71(81)63-51-66(95(7,8)9)57-67(52-63)96(10,11)12)89-55-61(54-88(101)92(89)98)60-43-48-91-77(53-60)97(13,14)76-35-21-28-42-90(76)103-91/h15-59H,1-14H3/i17D,18D,19D,20D,24D,25D,26D,27D,31D,32D,33D,34D,38D,39D,40D,41D.

What are the key properties of 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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 1351.70 g/mol, XLogP of 24.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-11-(9,9-dimethylxanthen-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 172518494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).