8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine]

C101H87BN4 — CID 171596563

About 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine]

8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine] (PubChem CID 171596563) has the molecular formula C101H87BN4 and a molecular weight of 1380.73 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine].

Molecular Properties

• Compound Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine]
• PubChem CID: 171596563
• Molecular Formula: C101H87BN4
• Molecular Weight: 1380.73 g/mol
• Exact Mass: 1379.78
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine]
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)C32c3ccccc3N(c3ccc(C(C)(C)C)cc3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C101H87BN4/c1-97(2,3)68-45-49-72(50-46-68)103-91-42-28-24-38-82(91)101(83-39-25-29-43-92(83)103)81-52-44-67(64-30-16-13-17-31-64)56-86(81)102-85-53-51-73(104-87-40-26-22-36-75(87)76-37-23-27-41-88(76)104)62-93(85)106(96-77(65-32-18-14-19-33-65)59-71(100(10,11)12)60-78(96)66-34-20-15-21-35-66)94-63-74(61-84(101)95(94)102)105-89-54-47-69(98(4,5)6)57-79(89)80-58-70(99(7,8)9)48-55-90(80)105/h13-63H,1-12H3/i13D,16D,17D,22D,23D,26D,27D,30D,31D,36D,37D,40D,41D
• InChIKey: XOXISWAJTHCGAK-OYRXPSMSSA-N
• XLogP: 24.85
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1380.73
LogP ≤ 5	24.85
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-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine]?

The IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine] (CID 171596563) is 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine].

What is the SMILES notation for 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine]?

The canonical SMILES for 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine] is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)C32c3ccccc3N(c3ccc(C(C)(C)C)cc3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine]?

The InChIKey is XOXISWAJTHCGAK-OYRXPSMSSA-N. The full InChI is InChI=1S/C101H87BN4/c1-97(2,3)68-45-49-72(50-46-68)103-91-42-28-24-38-82(91)101(83-39-25-29-43-92(83)103)81-52-44-67(64-30-16-13-17-31-64)56-86(81)102-85-53-51-73(104-87-40-26-22-36-75(87)76-37-23-27-41-88(76)104)62-93(85)106(96-77(65-32-18-14-19-33-65)59-71(100(10,11)12)60-78(96)66-34-20-15-21-35-66)94-63-74(61-84(101)95(94)102)105-89-54-47-69(98(4,5)6)57-79(89)80-58-70(99(7,8)9)48-55-90(80)105/h13-63H,1-12H3/i13D,16D,17D,22D,23D,26D,27D,30D,31D,36D,37D,40D,41D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine]?

8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine] has a molecular weight of 1380.73 g/mol, XLogP of 24.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-10'-(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-(2,3,4,5,6-pentadeuteriophenyl)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'-acridine] is sourced from PubChem (CID 171596563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).