3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

C97H78BN5 — CID 176649396

About 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile

3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (PubChem CID 176649396) has the molecular formula C97H78BN5 and a molecular weight of 1349.69 g/mol. Its IUPAC name is 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 176649396
• Molecular Formula: C97H78BN5
• Molecular Weight: 1349.69 g/mol
• Exact Mass: 1348.79
• IUPAC Name: 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(C#N)cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c([2H])c43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C97H78BN5/c1-95(2,3)70-51-69(52-71(55-70)96(4,5)6)68-46-48-82-88(54-68)102(74-50-62(61-99)49-73(58-74)101-86-43-27-24-39-79(86)92-76(40-28-44-87(92)101)64-31-16-11-17-32-64)90-59-75(100-84-41-25-22-37-77(84)78-38-23-26-42-85(78)100)60-91-93(90)98(82)83-47-45-67(63-29-14-10-15-30-63)53-89(83)103(91)94-80(65-33-18-12-19-34-65)56-72(97(7,8)9)57-81(94)66-35-20-13-21-36-66/h10-60H,1-9H3/i10D,11D,14D,15D,16D,17D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,37D,38D,39D,40D,41D,42D,43D,44D
• InChIKey: JZMVTMSYMWDOLS-WDBYOBNNSA-N
• XLogP: 24.06
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.69
LogP ≤ 5	24.06
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 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (CID 176649396) is 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(C#N)cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c([2H])c43)c2)c([2H])c1[2H].

What is the InChIKey of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is JZMVTMSYMWDOLS-WDBYOBNNSA-N. The full InChI is InChI=1S/C97H78BN5/c1-95(2,3)70-51-69(52-71(55-70)96(4,5)6)68-46-48-82-88(54-68)102(74-50-62(61-99)49-73(58-74)101-86-43-27-24-39-79(86)92-76(40-28-44-87(92)101)64-31-16-11-17-32-64)90-59-75(100-84-41-25-22-37-77(84)78-38-23-26-42-85(78)100)60-91-93(90)98(82)83-47-45-67(63-29-14-10-15-30-63)53-89(83)103(91)94-80(65-33-18-12-19-34-65)56-72(97(7,8)9)57-81(94)66-35-20-13-21-36-66/h10-60H,1-9H3/i10D,11D,14D,15D,16D,17D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,37D,38D,39D,40D,41D,42D,43D,44D.

What are the key properties of 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile?

3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 1349.69 g/mol, XLogP of 24.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-5-[1,2,3,4,6,7,8-heptadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 176649396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).