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

C118H84BN5 — CID 171443500

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

1,2,4,5,6,7,8-heptadeuterio-9-[17-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-5-yl]carbazole-3-carbonitrile (PubChem CID 171443500) has the molecular formula C118H84BN5 and a molecular weight of 1589.86 g/mol. Its IUPAC name is 1,2,4,5,6,7,8-heptadeuterio-9-[17-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-5-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1,2,4,5,6,7,8-heptadeuterio-9-[17-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-5-yl]carbazole-3-carbonitrile
• PubChem CID: 171443500
• Molecular Formula: C118H84BN5
• Molecular Weight: 1589.86 g/mol
• Exact Mass: 1588.73
• IUPAC Name: 1,2,4,5,6,7,8-heptadeuterio-9-[17-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-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)cc(-c3ccccc3)cc1-c1ccccc1)c1cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4ccc(C(C)(C)C)cc42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C118H84BN5/c1-116(2,3)82-56-63-106-98(69-82)93-59-55-83(117(4,5)6)70-107(93)122(106)85-58-61-102-108(72-85)123(114-87(76-34-14-8-15-35-76)47-31-48-88(114)77-36-16-9-17-37-77)110-67-81(86-46-30-49-94-91-44-24-28-52-101(91)118(112(86)94)99-50-26-22-42-89(99)90-43-23-27-51-100(90)118)68-111-113(110)119(102)103-60-57-84(121-104-53-29-25-45-92(104)97-64-74(73-120)54-62-105(97)121)71-109(103)124(111)115-95(78-38-18-10-19-39-78)65-80(75-32-12-7-13-33-75)66-96(115)79-40-20-11-21-41-79/h7-72H,1-6H3/i25D,29D,45D,53D,54D,62D,64D
• InChIKey: QIEUHIIGJDGXBC-LCZSZUDKSA-N
• XLogP: 28.78
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1589.86
LogP ≤ 5	28.78
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-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-5-yl]carbazole-3-carbonitrile?

The IUPAC name of 1,2,4,5,6,7,8-heptadeuterio-9-[17-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-5-yl]carbazole-3-carbonitrile (CID 171443500) is 1,2,4,5,6,7,8-heptadeuterio-9-[17-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-5-yl]carbazole-3-carbonitrile.

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

The canonical SMILES for 1,2,4,5,6,7,8-heptadeuterio-9-[17-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-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)cc(-c3ccccc3)cc1-c1ccccc1)c1cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4ccc(C(C)(C)C)cc42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

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

The InChIKey is QIEUHIIGJDGXBC-LCZSZUDKSA-N. The full InChI is InChI=1S/C118H84BN5/c1-116(2,3)82-56-63-106-98(69-82)93-59-55-83(117(4,5)6)70-107(93)122(106)85-58-61-102-108(72-85)123(114-87(76-34-14-8-15-35-76)47-31-48-88(114)77-36-16-9-17-37-77)110-67-81(86-46-30-49-94-91-44-24-28-52-101(91)118(112(86)94)99-50-26-22-42-89(99)90-43-23-27-51-100(90)118)68-111-113(110)119(102)103-60-57-84(121-104-53-29-25-45-92(104)97-64-74(73-120)54-62-105(97)121)71-109(103)124(111)115-95(78-38-18-10-19-39-78)65-80(75-32-12-7-13-33-75)66-96(115)79-40-20-11-21-41-79/h7-72H,1-6H3/i25D,29D,45D,53D,54D,62D,64D.

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

1,2,4,5,6,7,8-heptadeuterio-9-[17-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-5-yl]carbazole-3-carbonitrile has a molecular weight of 1589.86 g/mol, XLogP of 28.78, 10 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-(2,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8-(2,4,6-triphenylphenyl)-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-5-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 171443500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).