2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile

C83H58BN5 — CID 176649468

About 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile

2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile (PubChem CID 176649468) has the molecular formula C83H58BN5 and a molecular weight of 1149.30 g/mol. Its IUPAC name is 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile
• PubChem CID: 176649468
• Molecular Formula: C83H58BN5
• Molecular Weight: 1149.30 g/mol
• Exact Mass: 1148.56
• IUPAC Name: 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cccc(-n4c5ccccc5c5ccccc54)c2C#N)c2cc(-c4ccccc4)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C83H58BN5/c1-83(2,3)60-50-66(56-29-12-6-13-30-56)82(67(51-60)57-31-14-7-15-32-57)89-78-52-61(86-71-37-20-16-33-62(71)63-34-17-21-38-72(63)86)44-46-70(78)84-69-45-43-58(54-25-8-4-9-26-54)47-77(69)88(79-48-59(49-80(89)81(79)84)55-27-10-5-11-28-55)76-42-24-41-75(68(76)53-85)87-73-39-22-18-35-64(73)65-36-19-23-40-74(65)87/h4-52H,1-3H3/i4D,8D,9D,16D,17D,20D,21D,25D,26D,33D,34D,37D,38D
• InChIKey: MKJXYPQXWOXHIX-IWEQGHJLSA-N
• XLogP: 19.80
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.30
LogP ≤ 5	19.80
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 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile?

The IUPAC name of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile (CID 176649468) is 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile?

The canonical SMILES for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cccc(-n4c5ccccc5c5ccccc54)c2C#N)c2cc(-c4ccccc4)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile?

The InChIKey is MKJXYPQXWOXHIX-IWEQGHJLSA-N. The full InChI is InChI=1S/C83H58BN5/c1-83(2,3)60-50-66(56-29-12-6-13-30-56)82(67(51-60)57-31-14-7-15-32-57)89-78-52-61(86-71-37-20-16-33-62(71)63-34-17-21-38-72(63)86)44-46-70(78)84-69-45-43-58(54-25-8-4-9-26-54)47-77(69)88(79-48-59(49-80(89)81(79)84)55-27-10-5-11-28-55)76-42-24-41-75(68(76)53-85)87-73-39-22-18-35-64(73)65-36-19-23-40-74(65)87/h4-52H,1-3H3/i4D,8D,9D,16D,17D,20D,21D,25D,26D,33D,34D,37D,38D.

What are the key properties of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile?

2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile has a molecular weight of 1149.30 g/mol, XLogP of 19.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-11-phenyl-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]-6-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).