14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene

C105H80BN3 — CID 171443867

About 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene

14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene (PubChem CID 171443867) has the molecular formula C105H80BN3 and a molecular weight of 1402.68 g/mol. Its IUPAC name is 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene.

Molecular Properties

• Compound Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene
• PubChem CID: 171443867
• Molecular Formula: C105H80BN3
• Molecular Weight: 1402.68 g/mol
• Exact Mass: 1401.69
• IUPAC Name: 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)ccc1B3c1cc(-c3ccc(C(C)(C)C)cc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C105H80BN3/c1-103(2,3)76-59-55-69(56-60-76)74-58-62-95-92(63-74)106-91-61-57-75(81-48-31-51-87-84-45-25-28-52-90(84)105(99(81)87,77-41-21-11-22-42-77)78-43-23-12-24-44-78)64-96(91)109(102-88(72-37-17-9-18-38-72)65-79(104(4,5)6)66-89(102)73-39-19-10-20-40-73)98-68-80(107-93-53-29-26-46-85(93)86-47-27-30-54-94(86)107)67-97(100(98)106)108(95)101-82(70-33-13-7-14-34-70)49-32-50-83(101)71-35-15-8-16-36-71/h7-68H,1-6H3/i26D,27D,29D,30D,46D,47D,53D,54D
• InChIKey: BLHFOLRXTMJRRC-NHAOJKFNSA-N
• XLogP: 25.83
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1402.68
LogP ≤ 5	25.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene?

The IUPAC name of 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene (CID 171443867) is 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene.

What is the SMILES notation for 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene?

The canonical SMILES for 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c4cccc5c4C(c4ccccc4)(c4ccccc4)c4ccccc4-5)ccc1B3c1cc(-c3ccc(C(C)(C)C)cc3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene?

The InChIKey is BLHFOLRXTMJRRC-NHAOJKFNSA-N. The full InChI is InChI=1S/C105H80BN3/c1-103(2,3)76-59-55-69(56-60-76)74-58-62-95-92(63-74)106-91-61-57-75(81-48-31-51-87-84-45-25-28-52-90(84)105(99(81)87,77-41-21-11-22-42-77)78-43-23-12-24-44-78)64-96(91)109(102-88(72-37-17-9-18-38-72)65-79(104(4,5)6)66-89(102)73-39-19-10-20-40-73)98-68-80(107-93-53-29-26-46-85(93)86-47-27-30-54-94(86)107)67-97(100(98)106)108(95)101-82(70-33-13-7-14-34-70)49-32-50-83(101)71-35-15-8-16-36-71/h7-68H,1-6H3/i26D,27D,29D,30D,46D,47D,53D,54D.

What are the key properties of 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene?

14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene has a molecular weight of 1402.68 g/mol, XLogP of 25.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butyl-2,6-diphenylphenyl)-4-(4-tert-butylphenyl)-17-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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-nonaene is sourced from PubChem (CID 171443867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).