8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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

C99H77BN4 — CID 177081170

About 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 177081170) has the molecular formula C99H77BN4 and a molecular weight of 1336.56 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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: 177081170
• Molecular Formula: C99H77BN4
• Molecular Weight: 1336.56 g/mol
• Exact Mass: 1335.64
• IUPAC Name: 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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])([2H])c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C99H77BN4/c1-64-54-93-95-94(55-64)104(97-81(69-38-22-12-23-39-69)60-74(99(5,6)7)61-82(97)70-40-24-13-25-41-70)92-63-76(102-88-45-29-27-43-78(88)84-57-72(47-53-90(84)102)66-32-16-9-17-33-66)49-51-86(92)100(95)85-50-48-75(101-87-44-28-26-42-77(87)83-56-71(46-52-89(83)101)65-30-14-8-15-31-65)62-91(85)103(93)96-79(67-34-18-10-19-35-67)58-73(98(2,3)4)59-80(96)68-36-20-11-21-37-68/h8-63H,1-7H3/i1D3
• InChIKey: UOJKSIFYZYKEQA-FIBGUPNXSA-N
• XLogP: 24.87
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1336.56
LogP ≤ 5	24.87
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 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 177081170) is 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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])([2H])c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 UOJKSIFYZYKEQA-FIBGUPNXSA-N. The full InChI is InChI=1S/C99H77BN4/c1-64-54-93-95-94(55-64)104(97-81(69-38-22-12-23-39-69)60-74(99(5,6)7)61-82(97)70-40-24-13-25-41-70)92-63-76(102-88-45-29-27-43-78(88)84-57-72(47-53-90(84)102)66-32-16-9-17-33-66)49-51-86(92)100(95)85-50-48-75(101-87-44-28-26-42-77(87)83-56-71(46-52-89(83)101)65-30-14-8-15-31-65)62-91(85)103(93)96-79(67-34-18-10-19-35-67)58-73(98(2,3)4)59-80(96)68-36-20-11-21-37-68/h8-63H,1-7H3/i1D3.

What are the key properties of 8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 1336.56 g/mol, XLogP of 24.87, 11 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-diphenylphenyl)-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 177081170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).