8-(4-tert-butyl-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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]

C93H87BN2S — CID 171596609

About 8-(4-tert-butyl-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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 171596609) has the molecular formula C93H87BN2S and a molecular weight of 1283.66 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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: 171596609
• Molecular Formula: C93H87BN2S
• Molecular Weight: 1283.66 g/mol
• Exact Mass: 1282.72
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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-c1cc2c3c(c1)C1(c4ccccc4Sc4ccccc41)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C93H87BN2S/c1-88(2,3)64-46-62(47-65(52-64)89(4,5)6)60-42-44-74-79(50-60)94-78-45-43-61(63-48-66(90(7,8)9)53-67(49-63)91(10,11)12)51-82(78)96(87-72(58-30-18-16-19-31-58)54-68(92(13,14)15)55-73(87)59-32-20-17-21-33-59)83-57-69(95-80-38-26-22-34-70(80)71-35-23-27-39-81(71)95)56-77(86(83)94)93(74)75-36-24-28-40-84(75)97-85-41-29-25-37-76(85)93/h16-57H,1-15H3/i22D,23D,26D,27D,34D,35D,38D,39D
• InChIKey: WFIBNACOJKWNQS-QDBDOOELSA-N
• XLogP: 23.40
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.66
LogP ≤ 5	23.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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 171596609) is 8-(4-tert-butyl-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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-c1cc2c3c(c1)C1(c4ccccc4Sc4ccccc41)c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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 WFIBNACOJKWNQS-QDBDOOELSA-N. The full InChI is InChI=1S/C93H87BN2S/c1-88(2,3)64-46-62(47-65(52-64)89(4,5)6)60-42-44-74-79(50-60)94-78-45-43-61(63-48-66(90(7,8)9)53-67(49-63)91(10,11)12)51-82(78)96(87-72(58-30-18-16-19-31-58)54-68(92(13,14)15)55-73(87)59-32-20-17-21-33-59)83-57-69(95-80-38-26-22-34-70(80)71-35-23-27-39-81(71)95)56-77(86(83)94)93(74)75-36-24-28-40-84(75)97-85-41-29-25-37-76(85)93/h16-57H,1-15H3/i22D,23D,26D,27D,34D,35D,38D,39D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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 1283.66 g/mol, XLogP of 23.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-5,18-bis(3,5-ditert-butylphenyl)-11-(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 171596609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).