5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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

C100H93BN4 — CID 171434310

About 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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

5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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 (PubChem CID 171434310) has the molecular formula C100H93BN4 and a molecular weight of 1376.78 g/mol. Its IUPAC name is 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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.

Molecular Properties

• Compound Name: 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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
• PubChem CID: 171434310
• Molecular Formula: C100H93BN4
• Molecular Weight: 1376.78 g/mol
• Exact Mass: 1375.84
• IUPAC Name: 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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
• SMILES: [2H]c1cc(-c2c([2H])c([2H])c([2H])c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(C5CCCCC5)cc2c43)c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C100H93BN4/c1-97(2,3)70-54-68(55-71(60-70)98(4,5)6)78-44-30-42-76(65-34-18-14-19-35-65)95(78)104-90-62-74(102-86-46-26-22-38-80(86)81-39-23-27-47-87(81)102)50-52-84(90)101-85-53-51-75(103-88-48-28-24-40-82(88)83-41-25-29-49-89(83)103)63-91(85)105(93-59-67(58-92(104)94(93)101)64-32-16-13-17-33-64)96-77(66-36-20-15-21-37-66)43-31-45-79(96)69-56-72(99(7,8)9)61-73(57-69)100(10,11)12/h14-15,18-31,34-64H,13,16-17,32-33H2,1-12H3/i14D,15D,18D,19D,20D,21D,30D,31D,34D,35D,36D,42D,43D,44D,45D
• InChIKey: DOXOALDGYHCBSA-YIHCXGDRSA-N
• XLogP: 25.87
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.78
LogP ≤ 5	25.87
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 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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?

The IUPAC name of 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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 (CID 171434310) is 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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.

What is the SMILES notation for 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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?

The canonical SMILES for 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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 is [2H]c1cc(-c2c([2H])c([2H])c([2H])c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4cc(C5CCCCC5)cc2c43)c([2H])c([2H])c1[2H].

What is the InChIKey of 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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?

The InChIKey is DOXOALDGYHCBSA-YIHCXGDRSA-N. The full InChI is InChI=1S/C100H93BN4/c1-97(2,3)70-54-68(55-71(60-70)98(4,5)6)78-44-30-42-76(65-34-18-14-19-35-65)95(78)104-90-62-74(102-86-46-26-22-38-80(86)81-39-23-27-47-87(81)102)50-52-84(90)101-85-53-51-75(103-88-48-28-24-40-82(88)83-41-25-29-49-89(83)103)63-91(85)105(93-59-67(58-92(104)94(93)101)64-32-16-13-17-33-64)96-77(66-36-20-15-21-37-66)43-31-45-79(96)69-56-72(99(7,8)9)61-73(57-69)100(10,11)12/h14-15,18-31,34-64H,13,16-17,32-33H2,1-12H3/i14D,15D,18D,19D,20D,21D,30D,31D,34D,35D,36D,42D,43D,44D,45D.

What are the key properties of 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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?

5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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 has a molecular weight of 1376.78 g/mol, XLogP of 25.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-di(carbazol-9-yl)-11-cyclohexyl-8-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-8,14-diaza-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 is sourced from PubChem (CID 171434310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).