8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]

C93H86BN3S — CID 171596621

About 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]

8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene] (PubChem CID 171596621) has the molecular formula C93H86BN3S and a molecular weight of 1296.66 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene].

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]
• PubChem CID: 171596621
• Molecular Formula: C93H86BN3S
• Molecular Weight: 1296.66 g/mol
• Exact Mass: 1295.71
• IUPAC Name: 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1C31c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C93H86BN3S/c1-88(2,3)60-37-44-80(69(52-60)57-27-17-16-18-28-57)97-83-56-66(96-78-33-23-19-29-67(78)68-30-20-24-34-79(68)96)41-43-77(83)94-76-42-40-65(95-81-45-38-61(89(4,5)6)53-70(81)71-54-62(90(7,8)9)39-46-82(71)95)55-74(76)93(72-31-21-25-35-85(72)98-86-36-26-22-32-73(86)93)75-49-59(50-84(97)87(75)94)58-47-63(91(10,11)12)51-64(48-58)92(13,14)15/h16-56H,1-15H3/i19D,20D,23D,24D,29D,30D,33D,34D
• InChIKey: CBAFACQIHQLWBC-LHMHEDRSSA-N
• XLogP: 23.16
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1296.66
LogP ≤ 5	23.16
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 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]?

The IUPAC name of 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene] (CID 171596621) is 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene].

What is the SMILES notation for 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]?

The canonical SMILES for 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene] is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1C31c2ccccc2Sc2ccccc21.

What is the InChIKey of 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]?

The InChIKey is CBAFACQIHQLWBC-LHMHEDRSSA-N. The full InChI is InChI=1S/C93H86BN3S/c1-88(2,3)60-37-44-80(69(52-60)57-27-17-16-18-28-57)97-83-56-66(96-78-33-23-19-29-67(78)68-30-20-24-34-79(68)96)41-43-77(83)94-76-42-40-65(95-81-45-38-61(89(4,5)6)53-70(81)71-54-62(90(7,8)9)39-46-82(71)95)55-74(76)93(72-31-21-25-35-85(72)98-86-36-26-22-32-73(86)93)75-49-59(50-84(97)87(75)94)58-47-63(91(10,11)12)51-64(48-58)92(13,14)15/h16-56H,1-15H3/i19D,20D,23D,24D,29D,30D,33D,34D.

What are the key properties of 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]?

8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene] has a molecular weight of 1296.66 g/mol, XLogP of 23.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2-phenylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene] is sourced from PubChem (CID 171596621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).