8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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

C111H117BN4 — CID 177103326

About 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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

8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177103326) has the molecular formula C111H117BN4 and a molecular weight of 1528.06 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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: 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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: 177103326
• Molecular Formula: C111H117BN4
• Molecular Weight: 1528.06 g/mol
• Exact Mass: 1527.00
• IUPAC Name: 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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]C([2H])(c1cccc(-c2cc(C(C)(C)C)cc(-c3cccc(C([2H])([2H])C(C)(C)C)c3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5cccc(C([2H])([2H])C(C)(C)C)c5)cc(C(C)(C)C)cc4-c4cccc(C([2H])([2H])C(C)(C)C)c4)c4cc(C([2H])([2H])C(C)(C)C)cc2c43)c1)C(C)(C)C
• InChI: InChI=1S/C111H117BN4/c1-105(2,3)66-71-34-30-38-76(54-71)88-60-80(110(16,17)18)61-89(77-39-31-35-72(55-77)67-106(4,5)6)103(88)115-98-64-82(113-94-46-26-22-42-84(94)85-43-23-27-47-95(85)113)50-52-92(98)112-93-53-51-83(114-96-48-28-24-44-86(96)87-45-25-29-49-97(87)114)65-99(93)116(101-59-75(70-109(13,14)15)58-100(115)102(101)112)104-90(78-40-32-36-73(56-78)68-107(7,8)9)62-81(111(19,20)21)63-91(104)79-41-33-37-74(57-79)69-108(10,11)12/h22-65H,66-70H2,1-21H3/i66D2,67D2,68D2,69D2,70D2
• InChIKey: NIZQVZMPCJWWOA-YZMZNYBESA-N
• XLogP: 29.17
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1528.06
LogP ≤ 5	29.17
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 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177103326) is 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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]C([2H])(c1cccc(-c2cc(C(C)(C)C)cc(-c3cccc(C([2H])([2H])C(C)(C)C)c3)c2N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5cccc(C([2H])([2H])C(C)(C)C)c5)cc(C(C)(C)C)cc4-c4cccc(C([2H])([2H])C(C)(C)C)c4)c4cc(C([2H])([2H])C(C)(C)C)cc2c43)c1)C(C)(C)C.

What is the InChIKey of 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 NIZQVZMPCJWWOA-YZMZNYBESA-N. The full InChI is InChI=1S/C111H117BN4/c1-105(2,3)66-71-34-30-38-76(54-71)88-60-80(110(16,17)18)61-89(77-39-31-35-72(55-77)67-106(4,5)6)103(88)115-98-64-82(113-94-46-26-22-42-84(94)85-43-23-27-47-95(85)113)50-52-92(98)112-93-53-51-83(114-96-48-28-24-44-86(96)87-45-25-29-49-97(87)114)65-99(93)116(101-59-75(70-109(13,14)15)58-100(115)102(101)112)104-90(78-40-32-36-73(56-78)68-107(7,8)9)62-81(111(19,20)21)63-91(104)79-41-33-37-74(57-79)69-108(10,11)12/h22-65H,66-70H2,1-21H3/i66D2,67D2,68D2,69D2,70D2.

What are the key properties of 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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?

8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 1528.06 g/mol, XLogP of 29.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2,6-bis[3-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]phenyl]-5,17-di(carbazol-9-yl)-11-(1,1-dideuterio-2,2-dimethylpropyl)-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 177103326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).