4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene

C96H95BN4 — CID 167401591

About 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene

4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene (PubChem CID 167401591) has the molecular formula C96H95BN4 and a molecular weight of 1331.75 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 167401591
• Molecular Formula: C96H95BN4
• Molecular Weight: 1331.75 g/mol
• Exact Mass: 1330.87
• IUPAC Name: 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(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(c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C96H95BN4/c1-91(2,3)66-47-63(48-67(54-66)92(4,5)6)60-35-40-72(41-36-60)98-86-46-39-62(65-51-70(95(13,14)15)56-71(52-65)96(16,17)18)53-81(86)97-80-45-44-74(100-82-31-23-19-27-76(82)77-28-20-24-32-83(77)100)57-87(80)99(73-42-37-61(38-43-73)64-49-68(93(7,8)9)55-69(50-64)94(10,11)12)89-59-75(58-88(98)90(89)97)101-84-33-25-21-29-78(84)79-30-22-26-34-85(79)101/h19-59H,1-18H3/i19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: HLILMKLGTIHFLB-IQJLOPRUSA-N
• XLogP: 24.75
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.75
LogP ≤ 5	24.75
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 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene (CID 167401591) is 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(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(c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene?

The InChIKey is HLILMKLGTIHFLB-IQJLOPRUSA-N. The full InChI is InChI=1S/C96H95BN4/c1-91(2,3)66-47-63(48-67(54-66)92(4,5)6)60-35-40-72(41-36-60)98-86-46-39-62(65-51-70(95(13,14)15)56-71(52-65)96(16,17)18)53-81(86)97-80-45-44-74(100-82-31-23-19-27-76(82)77-28-20-24-32-83(77)100)57-87(80)99(73-42-37-61(38-43-73)64-49-68(93(7,8)9)55-69(50-64)94(10,11)12)89-59-75(58-88(98)90(89)97)101-84-33-25-21-29-78(84)79-30-22-26-34-85(79)101/h19-59H,1-18H3/i19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D.

What are the key properties of 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene?

4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1331.75 g/mol, XLogP of 24.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-ditert-butylphenyl)-8,14-bis[4-(3,5-ditert-butylphenyl)phenyl]-11,17-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 167401591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).