17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene

C93H73BN2 — CID 171443536

About 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene

17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene (PubChem CID 171443536) has the molecular formula C93H73BN2 and a molecular weight of 1234.46 g/mol. Its IUPAC name is 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene.

Molecular Properties

• Compound Name: 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene
• PubChem CID: 171443536
• Molecular Formula: C93H73BN2
• Molecular Weight: 1234.46 g/mol
• Exact Mass: 1233.62
• IUPAC Name: 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(C(C)(C)C)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C93H73BN2/c1-91(2,3)71-53-54-81-84(61-71)96(90-78(65-38-20-10-21-39-65)59-72(92(4,5)6)60-79(90)66-40-22-11-23-41-66)86-58-68(73-47-30-50-77-76-46-28-29-51-80(76)93(87(73)77,69-42-24-12-25-43-69)70-44-26-13-27-45-70)57-85-88(86)94(81)82-56-67(62-32-14-7-15-33-62)52-55-83(82)95(85)89-74(63-34-16-8-17-35-63)48-31-49-75(89)64-36-18-9-19-37-64/h7-61H,1-6H3/i7D,14D,15D,32D,33D
• InChIKey: XLLHMCRKYZFEPZ-YFUCCVJZSA-N
• XLogP: 22.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1234.46
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene?

The IUPAC name of 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene (CID 171443536) is 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene.

What is the SMILES notation for 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene?

The canonical SMILES for 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4ccc(C(C)(C)C)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene?

The InChIKey is XLLHMCRKYZFEPZ-YFUCCVJZSA-N. The full InChI is InChI=1S/C93H73BN2/c1-91(2,3)71-53-54-81-84(61-71)96(90-78(65-38-20-10-21-39-65)59-72(92(4,5)6)60-79(90)66-40-22-11-23-41-66)86-58-68(73-47-30-50-77-76-46-28-29-51-80(76)93(87(73)77,69-42-24-12-25-43-69)70-44-26-13-27-45-70)57-85-88(86)94(81)82-56-67(62-32-14-7-15-33-62)52-55-83(82)95(85)89-74(63-34-16-8-17-35-63)48-31-49-75(89)64-36-18-9-19-37-64/h7-61H,1-6H3/i7D,14D,15D,32D,33D.

What are the key properties of 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene?

17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene has a molecular weight of 1234.46 g/mol, XLogP of 22.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-4-(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-nonaene is sourced from PubChem (CID 171443536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).