8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

C114H124BN3 — CID 172503801

About 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172503801) has the molecular formula C114H124BN3 and a molecular weight of 1578.27 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 172503801
• Molecular Formula: C114H124BN3
• Molecular Weight: 1578.27 g/mol
• Exact Mass: 1577.18
• IUPAC Name: 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4N(c4c(-c5c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c5[2H])c([2H])c(C(C)(C)C)c([2H])c4-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4C(C)(C)C)c4cc(-c5cccc(C(C)(C)C)c5)cc(c42)N3c2c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C114H124BN3/c1-106(2,3)78-49-44-72(45-50-78)90-65-84(112(19,20)21)66-91(73-46-51-79(52-47-73)107(4,5)6)104(90)117-99-57-48-75(71-36-29-28-30-37-71)61-96(99)115-95-56-54-86(116-97-42-33-31-40-88(97)89-41-32-34-43-98(89)116)70-100(95)118(102-63-76(62-101(117)103(102)115)74-38-35-39-80(58-74)108(7,8)9)105-92(77-59-82(110(13,14)15)64-83(60-77)111(16,17)18)67-85(113(22,23)24)68-93(105)87-55-53-81(109(10,11)12)69-94(87)114(25,26)27/h28-70H,1-27H3/i28D,29D,30D,31D,32D,33D,34D,36D,37D,40D,41D,42D,43D,44D,45D,46D,47D,49D,50D,51D,52D,53D,55D,59D,60D,64D,65D,66D,67D,68D,69D
• InChIKey: ZRVKFWUUNLZZEP-AMSLNEECSA-N
• XLogP: 30.55
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1578.27
LogP ≤ 5	30.55
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 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172503801) is 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4N(c4c(-c5c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c5[2H])c([2H])c(C(C)(C)C)c([2H])c4-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4C(C)(C)C)c4cc(-c5cccc(C(C)(C)C)c5)cc(c42)N3c2c(-c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 ZRVKFWUUNLZZEP-AMSLNEECSA-N. The full InChI is InChI=1S/C114H124BN3/c1-106(2,3)78-49-44-72(45-50-78)90-65-84(112(19,20)21)66-91(73-46-51-79(52-47-73)107(4,5)6)104(90)117-99-57-48-75(71-36-29-28-30-37-71)61-96(99)115-95-56-54-86(116-97-42-33-31-40-88(97)89-41-32-34-43-98(89)116)70-100(95)118(102-63-76(62-101(117)103(102)115)74-38-35-39-80(58-74)108(7,8)9)105-92(77-59-82(110(13,14)15)64-83(60-77)111(16,17)18)67-85(113(22,23)24)68-93(105)87-55-53-81(109(10,11)12)69-94(87)114(25,26)27/h28-70H,1-27H3/i28D,29D,30D,31D,32D,33D,34D,36D,37D,40D,41D,42D,43D,44D,45D,46D,47D,49D,50D,51D,52D,53D,55D,59D,60D,64D,65D,66D,67D,68D,69D.

What are the key properties of 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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?

8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1578.27 g/mol, XLogP of 30.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuteriophenyl]-14-[4-tert-butyl-3,5-dideuterio-2-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3-tert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 172503801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).