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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene
C120H145BN2 — CID 172503788
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-[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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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(C(C)(C)C)c([2H])c([2H])c([2H])c2C(C)(C)C)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)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]
InChIInChI=1S/C120H145BN2/c1-109(2,3)82-51-45-75(46-52-82)92-69-89(116(22,23)24)71-94(91-56-55-84(111(7,8)9)73-98(91)120(34,35)36)107(92)122-102-64-78(79-59-85(112(10,11)12)67-86(60-79)113(13,14)15)50-58-100(102)121-99-57-49-77(74-41-38-37-39-42-74)63-101(99)123(104-66-81(65-103(122)106(104)121)80-61-87(114(16,17)18)68-88(62-80)115(19,20)21)108-93(76-47-53-83(54-48-76)110(4,5)6)70-90(117(25,26)27)72-95(108)105-96(118(28,29)30)43-40-44-97(105)119(31,32)33/h37-73H,1-36H3/i37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,51D,52D,53D,54D,55D,56D,69D,70D,71D,72D,73D
InChIKeyAQBPINYMBGOISB-RZPWDDHUSA-N
MW1649.45 g/mol
LogP33.01
Rot. Bonds9
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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene (PubChem CID 172503788) has the molecular formula C120H145BN2 and a molecular weight of 1649.45 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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene |
|---|---|
| PubChem CID | 172503788 |
| Molecular Formula | C120H145BN2 |
| Molecular Weight | 1649.45 g/mol |
| Exact Mass | 1648.29 |
| 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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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(C(C)(C)C)c([2H])c([2H])c([2H])c2C(C)(C)C)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)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/C120H145BN2/c1-109(2,3)82-51-45-75(46-52-82)92-69-89(116(22,23)24)71-94(91-56-55-84(111(7,8)9)73-98(91)120(34,35)36)107(92)122-102-64-78(79-59-85(112(10,11)12)67-86(60-79)113(13,14)15)50-58-100(102)121-99-57-49-77(74-41-38-37-39-42-74)63-101(99)123(104-66-81(65-103(122)106(104)121)80-61-87(114(16,17)18)68-88(62-80)115(19,20)21)108-93(76-47-53-83(54-48-76)110(4,5)6)70-90(117(25,26)27)72-95(108)105-96(118(28,29)30)43-40-44-97(105)119(31,32)33/h37-73H,1-36H3/i37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,51D,52D,53D,54D,55D,56D,69D,70D,71D,72D,73D |
| InChIKey | AQBPINYMBGOISB-RZPWDDHUSA-N |
| XLogP | 33.01 |
| TPSA | 6.48 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1649.45 |
| LogP ≤ 5 | 33.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene (CID 172503788) 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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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(C(C)(C)C)c([2H])c([2H])c([2H])c2C(C)(C)C)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene?
The InChIKey is AQBPINYMBGOISB-RZPWDDHUSA-N. The full InChI is InChI=1S/C120H145BN2/c1-109(2,3)82-51-45-75(46-52-82)92-69-89(116(22,23)24)71-94(91-56-55-84(111(7,8)9)73-98(91)120(34,35)36)107(92)122-102-64-78(79-59-85(112(10,11)12)67-86(60-79)113(13,14)15)50-58-100(102)121-99-57-49-77(74-41-38-37-39-42-74)63-101(99)123(104-66-81(65-103(122)106(104)121)80-61-87(114(16,17)18)68-88(62-80)115(19,20)21)108-93(76-47-53-83(54-48-76)110(4,5)6)70-90(117(25,26)27)72-95(108)105-96(118(28,29)30)43-40-44-97(105)119(31,32)33/h37-73H,1-36H3/i37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,51D,52D,53D,54D,55D,56D,69D,70D,71D,72D,73D.
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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1649.45 g/mol, XLogP of 33.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 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-(2,6-ditert-butyl-3,4,5-trideuteriophenyl)phenyl]-5,11-bis(3,5-ditert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 172503788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 172503788 — identifiers, structure, computed properties (public domain)
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