3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile

C84H57BN6O — CID 169027349

About 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile

3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile (PubChem CID 169027349) has the molecular formula C84H57BN6O and a molecular weight of 1185.28 g/mol. Its IUPAC name is 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile
• PubChem CID: 169027349
• Molecular Formula: C84H57BN6O
• Molecular Weight: 1185.28 g/mol
• Exact Mass: 1184.52
• IUPAC Name: 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cc(C#N)ccc3-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-c2cc(C#N)ccc2N(c2ccccc2)c2ccccc2)cc1O3
• InChI: InChI=1S/C84H57BN6O/c1-84(2,3)59-38-44-78(69(50-59)56-21-7-4-8-22-56)91-79-51-62(89-72-31-17-13-27-63(72)64-28-14-18-32-73(64)89)39-41-70(79)85-71-40-37-57(67-45-54(52-86)35-42-76(67)88(60-23-9-5-10-24-60)61-25-11-6-12-26-61)48-81(71)92-82-49-58(47-80(91)83(82)85)68-46-55(53-87)36-43-77(68)90-74-33-19-15-29-65(74)66-30-16-20-34-75(66)90/h4-51H,1-3H3/i13D,14D,17D,18D,27D,28D,31D,32D
• InChIKey: DCTMHLWNKVOQCO-BQRSUQSDSA-N
• XLogP: 19.80
• TPSA: 73.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.28
LogP ≤ 5	19.80
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 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile?

The IUPAC name of 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile (CID 169027349) is 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile.

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

The canonical SMILES for 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cc(C#N)ccc3-n3c4ccccc4c4ccccc43)cc3c1B2c1ccc(-c2cc(C#N)ccc2N(c2ccccc2)c2ccccc2)cc1O3.

What is the InChIKey of 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile?

The InChIKey is DCTMHLWNKVOQCO-BQRSUQSDSA-N. The full InChI is InChI=1S/C84H57BN6O/c1-84(2,3)59-38-44-78(69(50-59)56-21-7-4-8-22-56)91-79-51-62(89-72-31-17-13-27-63(72)64-28-14-18-32-73(64)89)39-41-70(79)85-71-40-37-57(67-45-54(52-86)35-42-76(67)88(60-23-9-5-10-24-60)61-25-11-6-12-26-61)48-81(71)92-82-49-58(47-80(91)83(82)85)68-46-55(53-87)36-43-77(68)90-74-33-19-15-29-65(74)66-30-16-20-34-75(66)90/h4-51H,1-3H3/i13D,14D,17D,18D,27D,28D,31D,32D.

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

3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile has a molecular weight of 1185.28 g/mol, XLogP of 19.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-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-11-yl]-4-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 169027349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).