4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile

C90H77BN6 — CID 176649563

About 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile

4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile (PubChem CID 176649563) has the molecular formula C90H77BN6 and a molecular weight of 1258.49 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(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)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile
• PubChem CID: 176649563
• Molecular Formula: C90H77BN6
• Molecular Weight: 1258.49 g/mol
• Exact Mass: 1257.66
• IUPAC Name: 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-n4c5ccccc5c5ccccc54)ccc2C#N)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(-n3c4ccccc4c4ccccc43)ccc2C#N)c([2H])c1[2H]
• InChI: InChI=1S/C90H77BN6/c1-87(2,3)64-42-61(43-65(50-64)88(4,5)6)58-37-41-75-83(47-58)97(81-53-69(39-35-60(81)55-93)95-78-32-22-18-28-72(78)73-29-19-23-33-79(73)95)85-49-63(62-44-66(89(7,8)9)51-67(45-62)90(10,11)12)48-84-86(85)91(75)74-40-36-57(56-24-14-13-15-25-56)46-82(74)96(84)80-52-68(38-34-59(80)54-92)94-76-30-20-16-26-70(76)71-27-17-21-31-77(71)94/h13-53H,1-12H3/i13D,14D,15D,24D,25D
• InChIKey: XZMKPJXZAJWDRZ-GBSBOWIHSA-N
• XLogP: 21.90
• TPSA: 63.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.49
LogP ≤ 5	21.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(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)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile (CID 176649563) is 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(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)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(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)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-n4c5ccccc5c5ccccc54)ccc2C#N)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2cc(-n3c4ccccc4c4ccccc43)ccc2C#N)c([2H])c1[2H].

What is the InChIKey of 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile?

The InChIKey is XZMKPJXZAJWDRZ-GBSBOWIHSA-N. The full InChI is InChI=1S/C90H77BN6/c1-87(2,3)64-42-61(43-65(50-64)88(4,5)6)58-37-41-75-83(47-58)97(81-53-69(39-35-60(81)55-93)95-78-32-22-18-28-72(78)73-29-19-23-33-79(73)95)85-49-63(62-44-66(89(7,8)9)51-67(45-62)90(10,11)12)48-84-86(85)91(75)74-40-36-57(56-24-14-13-15-25-56)46-82(74)96(84)80-52-68(38-34-59(80)54-92)94-76-30-20-16-26-70(76)71-27-17-21-31-77(71)94/h13-53H,1-12H3/i13D,14D,15D,24D,25D.

What are the key properties of 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile?

4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile has a molecular weight of 1258.49 g/mol, XLogP of 21.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-[14-(5-carbazol-9-yl-2-cyanophenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile is sourced from PubChem (CID 176649563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).