38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene

C106H87BN4O — CID 171436091

About 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene

38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene (PubChem CID 171436091) has the molecular formula C106H87BN4O and a molecular weight of 1450.74 g/mol. Its IUPAC name is 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene.

Molecular Properties

• Compound Name: 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene
• PubChem CID: 171436091
• Molecular Formula: C106H87BN4O
• Molecular Weight: 1450.74 g/mol
• Exact Mass: 1449.74
• IUPAC Name: 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4ccccc4c4ccccc4c4cc5c(cc4n2c31)N(c1cccc2c1oc1ccccc12)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c1B5c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C106H87BN4O/c1-103(2,3)68-47-45-64(46-48-68)67-55-96-99-97(56-67)111(101-82(65-29-15-13-16-30-65)59-71(106(10,11)12)60-83(101)66-31-17-14-18-32-66)94-61-72(108-90-53-49-69(104(4,5)6)57-84(90)85-58-70(105(7,8)9)50-54-91(85)108)51-52-87(94)107(99)88-62-86-76-36-22-20-34-74(76)73-33-19-21-35-75(73)79-39-27-40-80-77-37-23-25-42-89(77)110(100(79)80)93(86)63-95(88)109(96)92-43-28-41-81-78-38-24-26-44-98(78)112-102(81)92/h13-63H,1-12H3/i23D,25D,27D,37D,39D,40D,42D
• InChIKey: YMEVNDXQGLPLOR-MFKCYZJPSA-N
• XLogP: 27.54
• TPSA: 28.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1450.74
LogP ≤ 5	27.54
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 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene?

The IUPAC name of 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene (CID 171436091) is 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene.

What is the SMILES notation for 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene?

The canonical SMILES for 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c4ccccc4c4ccccc4c4cc5c(cc4n2c31)N(c1cccc2c1oc1ccccc12)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c1B5c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene?

The InChIKey is YMEVNDXQGLPLOR-MFKCYZJPSA-N. The full InChI is InChI=1S/C106H87BN4O/c1-103(2,3)68-47-45-64(46-48-68)67-55-96-99-97(56-67)111(101-82(65-29-15-13-16-30-65)59-71(106(10,11)12)60-83(101)66-31-17-14-18-32-66)94-61-72(108-90-53-49-69(104(4,5)6)57-84(90)85-58-70(105(7,8)9)50-54-91(85)108)51-52-87(94)107(99)88-62-86-76-36-22-20-34-74(76)73-33-19-21-35-75(73)79-39-27-40-80-77-37-23-25-42-89(77)110(100(79)80)93(86)63-95(88)109(96)92-43-28-41-81-78-38-24-26-44-98(78)112-102(81)92/h13-63H,1-12H3/i23D,25D,27D,37D,39D,40D,42D.

What are the key properties of 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene?

38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene has a molecular weight of 1450.74 g/mol, XLogP of 27.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 38-(4-tert-butyl-2,6-diphenylphenyl)-35-(4-tert-butylphenyl)-18,19,20,23,24,25,26-heptadeuterio-32-dibenzofuran-4-yl-41-(3,6-ditert-butylcarbazol-9-yl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene is sourced from PubChem (CID 171436091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).