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

C130H138BN5 — CID 172503659

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

8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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 172503659) has the molecular formula C130H138BN5 and a molecular weight of 1806.53 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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: 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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: 172503659
• Molecular Formula: C130H138BN5
• Molecular Weight: 1806.53 g/mol
• Exact Mass: 1805.26
• IUPAC Name: 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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(C(C)(C)C)c([2H])c([2H])c1-c1c([2H])c(C(C)(C)C)c([2H])c(-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2C(C)(C)C)c1N1c2cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)ccc2B2c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3C(C)(C)C)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc1c32
• InChI: InChI=1S/C130H138BN5/c1-121(2,3)81-51-47-79(48-52-81)97-70-87(127(19,20)21)72-102(92-61-55-86(126(16,17)18)74-105(92)130(28,29)30)119(97)135-114-76-90(133-112-65-57-84(124(10,11)12)68-100(112)101-69-85(125(13,14)15)58-66-113(101)133)60-64-106(114)131-107-63-59-89(132-108-43-35-31-39-93(108)94-40-32-36-44-109(94)132)75-115(107)136(117-78-91(77-116(135)118(117)131)134-110-45-37-33-41-95(110)96-42-34-38-46-111(96)134)120-98(80-49-53-82(54-50-80)122(4,5)6)71-88(128(22,23)24)73-103(120)99-67-83(123(7,8)9)56-62-104(99)129(25,26)27/h31-78H,1-30H3/i31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,49D,50D,53D,54D,56D,62D,67D,71D,73D
• InChIKey: ZRZDULMZVUBACB-IHHSHKASSA-N
• XLogP: 34.70
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1806.53
LogP ≤ 5	34.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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 172503659) is 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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(C(C)(C)C)c([2H])c([2H])c1-c1c([2H])c(C(C)(C)C)c([2H])c(-c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2C(C)(C)C)c1N1c2cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)ccc2B2c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3N(c3c(-c4ccc(C(C)(C)C)cc4)cc(C(C)(C)C)cc3-c3ccc(C(C)(C)C)cc3C(C)(C)C)c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc1c32.

What is the InChIKey of 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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 ZRZDULMZVUBACB-IHHSHKASSA-N. The full InChI is InChI=1S/C130H138BN5/c1-121(2,3)81-51-47-79(48-52-81)97-70-87(127(19,20)21)72-102(92-61-55-86(126(16,17)18)74-105(92)130(28,29)30)119(97)135-114-76-90(133-112-65-57-84(124(10,11)12)68-100(112)101-69-85(125(13,14)15)58-66-113(101)133)60-64-106(114)131-107-63-59-89(132-108-43-35-31-39-93(108)94-40-32-36-44-109(94)132)75-115(107)136(117-78-91(77-116(135)118(117)131)134-110-45-37-33-41-95(110)96-42-34-38-46-111(96)134)120-98(80-49-53-82(54-50-80)122(4,5)6)71-88(128(22,23)24)73-103(120)99-67-83(123(7,8)9)56-62-104(99)129(25,26)27/h31-78H,1-30H3/i31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,49D,50D,53D,54D,56D,62D,67D,71D,73D.

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

8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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 1806.53 g/mol, XLogP of 34.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5-dideuterio-6-(2,5-ditert-butyl-3,4,6-trideuteriophenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11,17-bis(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 172503659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).