8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C118H132BN3 — CID 172503830

About 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 172503830) has the molecular formula C118H132BN3 and a molecular weight of 1634.38 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 172503830
• Molecular Formula: C118H132BN3
• Molecular Weight: 1634.38 g/mol
• Exact Mass: 1633.25
• IUPAC Name: 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c2[2H])c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-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])c2C(C)(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C118H132BN3/c1-109(2,3)80-49-44-74(45-50-80)93-67-87(116(22,23)24)69-95(79-60-85(114(16,17)18)66-86(61-79)115(19,20)21)107(93)121-102-62-76(73-38-32-31-33-39-73)48-56-98(102)119-99-57-54-89(120-100-42-36-34-40-91(100)92-41-35-37-43-101(92)120)72-103(99)122(105-64-78(63-104(121)106(105)119)77-58-83(112(10,11)12)65-84(59-77)113(13,14)15)108-94(75-46-51-81(52-47-75)110(4,5)6)68-88(117(25,26)27)70-96(108)90-55-53-82(111(7,8)9)71-97(90)118(28,29)30/h31-72H,1-30H3/i31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,49D,50D,51D,52D,53D,55D,60D,61D,66D,67D,68D,69D,70D,71D
• InChIKey: RJYZIIAATFLUJY-UTROUIPRSA-N
• XLogP: 31.84
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1634.38
LogP ≤ 5	31.84
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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 172503830) is 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c([2H])c(C(C)(C)C)c([2H])c2-c2c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c2[2H])c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2c(-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])c2C(C)(C)C)c([2H])c1[2H].

What is the InChIKey of 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is RJYZIIAATFLUJY-UTROUIPRSA-N. The full InChI is InChI=1S/C118H132BN3/c1-109(2,3)80-49-44-74(45-50-80)93-67-87(116(22,23)24)69-95(79-60-85(114(16,17)18)66-86(61-79)115(19,20)21)107(93)121-102-62-76(73-38-32-31-33-39-73)48-56-98(102)119-99-57-54-89(120-100-42-36-34-40-91(100)92-41-35-37-43-101(92)120)72-103(99)122(105-64-78(63-104(121)106(105)119)77-58-83(112(10,11)12)65-84(59-77)113(13,14)15)108-94(75-46-51-81(52-47-75)110(4,5)6)68-88(117(25,26)27)70-96(108)90-55-53-82(111(7,8)9)71-97(90)118(28,29)30/h31-72H,1-30H3/i31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,49D,50D,51D,52D,53D,55D,60D,61D,66D,67D,68D,69D,70D,71D.

What are the key properties of 8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1634.38 g/mol, XLogP of 31.84, 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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,4-ditert-butyl-3,5,6-trideuteriophenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)phenyl]-11-(3,5-ditert-butylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 172503830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).