11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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

C116H136BN3 — CID 172504024

About 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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

11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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 172504024) has the molecular formula C116H136BN3 and a molecular weight of 1591.25 g/mol. Its IUPAC name is 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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: 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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: 172504024
• Molecular Formula: C116H136BN3
• Molecular Weight: 1591.25 g/mol
• Exact Mass: 1590.13
• IUPAC Name: 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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-c1ccc2c(c1)N(c1c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(C(C)(C)C)cc1-c1ccccc1C(C)(C)C)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)ccc1C(C)(C)C
• InChI: InChI=1S/C116H136BN3/c1-106(2,3)75-49-46-71(47-50-75)88-64-81(112(19,20)21)67-92(90-63-76(107(4,5)6)51-53-94(90)116(31,32)33)104(88)119-99-60-72(73-56-77(108(7,8)9)61-78(57-73)109(10,11)12)48-54-95(99)117-96-55-52-84(118-97-44-38-35-41-86(97)87-42-36-39-45-98(87)118)70-100(96)120(102-69-83(114(25,26)27)68-101(119)103(102)117)105-89(74-58-79(110(13,14)15)62-80(59-74)111(16,17)18)65-82(113(22,23)24)66-91(105)85-40-34-37-43-93(85)115(28,29)30/h34-70H,1-33H3/i35D,36D,38D,39D,41D,42D,44D,45D
• InChIKey: FCWFWLTUZUGFQU-ODVVZCGLSA-N
• XLogP: 31.47
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.25
LogP ≤ 5	31.47
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 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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 172504024) is 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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-c1ccc2c(c1)N(c1c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(C(C)(C)C)cc1-c1ccccc1C(C)(C)C)c1cc(C(C)(C)C)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)ccc1C(C)(C)C.

What is the InChIKey of 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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 FCWFWLTUZUGFQU-ODVVZCGLSA-N. The full InChI is InChI=1S/C116H136BN3/c1-106(2,3)75-49-46-71(47-50-75)88-64-81(112(19,20)21)67-92(90-63-76(107(4,5)6)51-53-94(90)116(31,32)33)104(88)119-99-60-72(73-56-77(108(7,8)9)61-78(57-73)109(10,11)12)48-54-95(99)117-96-55-52-84(118-97-44-38-35-41-86(97)87-42-36-39-45-98(87)118)70-100(96)120(102-69-83(114(25,26)27)68-101(119)103(102)117)105-89(74-58-79(110(13,14)15)62-80(59-74)111(16,17)18)65-82(113(22,23)24)66-91(105)85-40-34-37-43-93(85)115(28,29)30/h34-70H,1-33H3/i35D,36D,38D,39D,41D,42D,44D,45D.

What are the key properties of 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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?

11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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 1591.25 g/mol, XLogP of 31.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-[4-tert-butyl-2-(2-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-5-(3,5-ditert-butylphenyl)-17-(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 172504024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).