9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C108H72BN5 — CID 171443719

About 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 171443719) has the molecular formula C108H72BN5 and a molecular weight of 1464.70 g/mol. Its IUPAC name is 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 171443719
• Molecular Formula: C108H72BN5
• Molecular Weight: 1464.70 g/mol
• Exact Mass: 1463.68
• IUPAC Name: 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-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(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C108H72BN5/c1-107(2,3)74-54-60-98-89(64-74)86-41-20-25-52-96(86)112(98)76-56-58-94-100(66-76)114(106-80(71-33-12-6-13-34-71)45-28-46-81(106)72-35-14-7-15-36-72)102-63-73(77-42-26-47-87-84-39-18-23-50-92(84)108(103(77)87)90-48-21-16-37-82(90)83-38-17-22-49-91(83)108)62-101-104(102)109(94)93-57-55-75(111-95-51-24-19-40-85(95)88-61-68(67-110)53-59-97(88)111)65-99(93)113(101)105-78(69-29-8-4-9-30-69)43-27-44-79(105)70-31-10-5-11-32-70/h4-66H,1-3H3/i19D,20D,24D,25D,40D,41D,51D,52D,53D,54D,59D,60D,61D,64D
• InChIKey: IARMRZWOSPFQLZ-XYKCXTCBSA-N
• XLogP: 25.81
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1464.70
LogP ≤ 5	25.81
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 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 171443719) is 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-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(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is IARMRZWOSPFQLZ-XYKCXTCBSA-N. The full InChI is InChI=1S/C108H72BN5/c1-107(2,3)74-54-60-98-89(64-74)86-41-20-25-52-96(86)112(98)76-56-58-94-100(66-76)114(106-80(71-33-12-6-13-34-71)45-28-46-81(106)72-35-14-7-15-36-72)102-63-73(77-42-26-47-87-84-39-18-23-50-92(84)108(103(77)87)90-48-21-16-37-82(90)83-38-17-22-49-91(83)108)62-101-104(102)109(94)93-57-55-75(111-95-51-24-19-40-85(95)88-61-68(67-110)53-59-97(88)111)65-99(93)113(101)105-78(69-29-8-4-9-30-69)43-27-44-79(105)70-31-10-5-11-32-70/h4-66H,1-3H3/i19D,20D,24D,25D,40D,41D,51D,52D,53D,54D,59D,60D,61D,64D.

What are the key properties of 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 1464.70 g/mol, XLogP of 25.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[17-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-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]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 171443719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).