9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C102H69BN4 — CID 171443631

About 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 171443631) has the molecular formula C102H69BN4 and a molecular weight of 1373.59 g/mol. Its IUPAC name is 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 171443631
• Molecular Formula: C102H69BN4
• Molecular Weight: 1373.59 g/mol
• Exact Mass: 1372.64
• IUPAC Name: 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(C#N)c([2H])c([2H])c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C102H69BN4/c1-101(2,3)73-61-83(69-35-15-7-16-36-69)100(84(62-73)70-37-17-8-18-38-70)107-94-63-74(105-91-50-26-22-42-81(91)85-57-65(64-104)51-55-92(85)105)53-54-89(94)103-90-58-71(66-29-9-4-10-30-66)52-56-93(90)106(99-76(67-31-11-5-12-32-67)44-28-45-77(99)68-33-13-6-14-34-68)95-59-72(60-96(107)98(95)103)75-43-27-46-82-80-41-21-25-49-88(80)102(97(75)82)86-47-23-19-39-78(86)79-40-20-24-48-87(79)102/h4-63H,1-3H3/i4D,9D,10D,22D,26D,29D,30D,42D,50D,51D,55D,57D
• InChIKey: TYXTUECRZODEET-SALRTSEGSA-N
• XLogP: 24.38
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.59
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 171443631) is 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(C#N)c([2H])c([2H])c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is TYXTUECRZODEET-SALRTSEGSA-N. The full InChI is InChI=1S/C102H69BN4/c1-101(2,3)73-61-83(69-35-15-7-16-36-69)100(84(62-73)70-37-17-8-18-38-70)107-94-63-74(105-91-50-26-22-42-81(91)85-57-65(64-104)51-55-92(85)105)53-54-89(94)103-90-58-71(66-29-9-4-10-30-66)52-56-93(90)106(99-76(67-31-11-5-12-32-67)44-28-45-77(99)68-33-13-6-14-34-68)95-59-72(60-96(107)98(95)103)75-43-27-46-82-80-41-21-25-49-88(80)102(97(75)82)86-47-23-19-39-78(86)79-40-20-24-48-87(79)102/h4-63H,1-3H3/i4D,9D,10D,22D,26D,29D,30D,42D,50D,51D,55D,57D.

What are the key properties of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 1373.59 g/mol, XLogP of 24.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-11-(9,9'-spirobi[fluorene]-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 171443631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).