9-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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

C90H63BN4 — CID 171443852

About 9-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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 171443852) has the molecular formula C90H63BN4 and a molecular weight of 1223.41 g/mol. Its IUPAC name is 9-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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: 171443852
• Molecular Formula: C90H63BN4
• Molecular Weight: 1223.41 g/mol
• Exact Mass: 1222.59
• IUPAC Name: 9-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(C#N)c([2H])c([2H])c65)cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C90H63BN4/c1-89(2,3)65-45-47-68(48-46-65)93-83-57-69(94-80-42-22-20-36-74(80)76-53-59(58-92)43-51-81(76)94)49-50-78(83)91-79-54-63(60-25-9-4-10-26-60)44-52-82(79)95(88-71(61-27-11-5-12-28-61)38-24-39-72(88)62-29-13-6-14-30-62)85-56-64(55-84(93)87(85)91)70-37-23-40-75-73-35-19-21-41-77(73)90(86(70)75,66-31-15-7-16-32-66)67-33-17-8-18-34-67/h4-57H,1-3H3/i4D,9D,10D,20D,22D,25D,26D,36D,42D,43D,51D,53D
• InChIKey: FFQHLQZWVAKZKR-JPVFVXRYSA-N
• XLogP: 21.07
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.41
LogP ≤ 5	21.07
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-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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 171443852) is 9-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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])c(-c2ccc3c(c2)B2c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(C#N)c([2H])c([2H])c65)cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 9-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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 FFQHLQZWVAKZKR-JPVFVXRYSA-N. The full InChI is InChI=1S/C90H63BN4/c1-89(2,3)65-45-47-68(48-46-65)93-83-57-69(94-80-42-22-20-36-74(80)76-53-59(58-92)43-51-81(76)94)49-50-78(83)91-79-54-63(60-25-9-4-10-26-60)44-52-82(79)95(88-71(61-27-11-5-12-28-61)38-24-39-72(88)62-29-13-6-14-30-62)85-56-64(55-84(93)87(85)91)70-37-23-40-75-73-35-19-21-41-77(73)90(86(70)75,66-31-15-7-16-32-66)67-33-17-8-18-34-67/h4-57H,1-3H3/i4D,9D,10D,20D,22D,25D,26D,36D,42D,43D,51D,53D.

What are the key properties of 9-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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-[8-(4-tert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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 1223.41 g/mol, XLogP of 21.07, 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-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-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 171443852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).