1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile

C112H80BN5 — CID 171443637

About 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile

1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile (PubChem CID 171443637) has the molecular formula C112H80BN5 and a molecular weight of 1513.76 g/mol. Its IUPAC name is 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile
• PubChem CID: 171443637
• Molecular Formula: C112H80BN5
• Molecular Weight: 1513.76 g/mol
• Exact Mass: 1512.69
• IUPAC Name: 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc3c1B2c1ccc(-n2c4ccccc4c4cc(C(C)(C)C)cc(C(C)(C)C)c42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C112H80BN5/c1-110(2,3)76-65-91-88-44-23-28-55-99(88)116(109(91)95(66-76)111(4,5)6)78-58-60-97-102(68-78)118(108-82(73-36-15-9-16-37-73)48-31-49-83(108)74-38-17-10-18-39-74)104-64-75(79-45-29-50-89-86-42-21-26-53-94(86)112(105(79)89)92-51-24-19-40-84(92)85-41-20-25-52-93(85)112)63-103-106(104)113(97)96-59-57-77(115-98-54-27-22-43-87(98)90-62-70(69-114)56-61-100(90)115)67-101(96)117(103)107-80(71-32-11-7-12-33-71)46-30-47-81(107)72-34-13-8-14-35-72/h7-68H,1-6H3/i22D,27D,43D,54D,56D,61D,62D
• InChIKey: FTCKKJXHJQGYRP-DRTLCRTISA-N
• XLogP: 27.11
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1513.76
LogP ≤ 5	27.11
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 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile?

The IUPAC name of 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile (CID 171443637) is 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile?

The canonical SMILES for 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc3c1B2c1ccc(-n2c4ccccc4c4cc(C(C)(C)C)cc(C(C)(C)C)c42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile?

The InChIKey is FTCKKJXHJQGYRP-DRTLCRTISA-N. The full InChI is InChI=1S/C112H80BN5/c1-110(2,3)76-65-91-88-44-23-28-55-99(88)116(109(91)95(66-76)111(4,5)6)78-58-60-97-102(68-78)118(108-82(73-36-15-9-16-37-73)48-31-49-83(108)74-38-17-10-18-39-74)104-64-75(79-45-29-50-89-86-42-21-26-53-94(86)112(105(79)89)92-51-24-19-40-84(92)85-41-20-25-52-93(85)112)63-103-106(104)113(97)96-59-57-77(115-98-54-27-22-43-87(98)90-62-70(69-114)56-61-100(90)115)67-101(96)117(103)107-80(71-32-11-7-12-33-71)46-30-47-81(107)72-34-13-8-14-35-72/h7-68H,1-6H3/i22D,27D,43D,54D,56D,61D,62D.

What are the key properties of 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile?

1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile has a molecular weight of 1513.76 g/mol, XLogP of 27.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5,6,7,8-heptadeuterio-9-[17-(1,3-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-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-5-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 171443637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).