4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile

C83H62BN7 — CID 176649321

About 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile

4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile (PubChem CID 176649321) has the molecular formula C83H62BN7 and a molecular weight of 1179.34 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile
• PubChem CID: 176649321
• Molecular Formula: C83H62BN7
• Molecular Weight: 1179.34 g/mol
• Exact Mass: 1178.59
• IUPAC Name: 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-n3c4ccccc4c4ccccc43)ccc1C#N)c1cc(C([2H])([2H])[2H])cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(-n2c3ccccc3c3ccccc32)ccc1C#N
• InChI: InChI=1S/C83H62BN7/c1-51-40-79-81-80(41-51)91(76-47-59(36-33-54(76)50-86)88-71-28-16-10-22-63(71)64-23-11-17-29-72(64)88)78-48-60(89-73-30-18-12-24-65(73)66-25-13-19-31-74(66)89)37-39-68(78)84(81)67-38-34-52(55-42-56(82(2,3)4)45-57(43-55)83(5,6)7)44-77(67)90(79)75-46-58(35-32-53(75)49-85)87-69-26-14-8-20-61(69)62-21-9-15-27-70(62)87/h8-48H,1-7H3/i1D3,12D,13D,18D,19D,24D,25D,30D,31D
• InChIKey: YLVBDZLGUKDDEX-KSBQLDRFSA-N
• XLogP: 19.37
• TPSA: 68.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.34
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile?

The IUPAC name of 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile (CID 176649321) is 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile?

The canonical SMILES for 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-n3c4ccccc4c4ccccc43)ccc1C#N)c1cc(C([2H])([2H])[2H])cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(-n2c3ccccc3c3ccccc32)ccc1C#N.

What is the InChIKey of 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile?

The InChIKey is YLVBDZLGUKDDEX-KSBQLDRFSA-N. The full InChI is InChI=1S/C83H62BN7/c1-51-40-79-81-80(41-51)91(76-47-59(36-33-54(76)50-86)88-71-28-16-10-22-63(71)64-23-11-17-29-72(64)88)78-48-60(89-73-30-18-12-24-65(73)66-25-13-19-31-74(66)89)37-39-68(78)84(81)67-38-34-52(55-42-56(82(2,3)4)45-57(43-55)83(5,6)7)44-77(67)90(79)75-46-58(35-32-53(75)49-85)87-69-26-14-8-20-61(69)62-21-9-15-27-70(62)87/h8-48H,1-7H3/i1D3,12D,13D,18D,19D,24D,25D,30D,31D.

What are the key properties of 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile?

4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile has a molecular weight of 1179.34 g/mol, XLogP of 19.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-17-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-nonaen-8-yl]benzonitrile is sourced from PubChem (CID 176649321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).