ST_tBu
PubChem CID
132595677
Structure
Molecular Formula
Synonyms
ST_tBu
Molecular Weight
763.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2018-04-09
- Modify:2025-01-11
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms
COD Number
Associated Article
Seungjun Yi; Woo-Ri Bae; Jin-Hyoung Kim; Ah-Rang Lee; Woo-Young Kim; Won-Sik Han; Ho-Jin Son; Sang Ook Kang. Electronic alteration of end-on phenyl groups of bis-triazolyl-silanes: electron-transport materials for blue phosphorescent OLEDs. Journal of Materials Chemistry C 2016;4:4978-4987. DOI: 10.1039/C6TC00017G
Hermann-Mauguin space group symbol
C 1 2/c 1
Hall space group symbol
-C 2yc
Space group number
15
a
22.126 Å
b
11.533 Å
c
18.308 Å
α
90 °
β
109.595 °
γ
90 °
Z
4
Z'
0.5
Residual factor
0.1202
bis[4-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-dimethylsilane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C50H50N6Si/c1-49(2,3)39-27-19-35(20-28-39)45-51-53-47(55(45)41-15-11-9-12-16-41)37-23-31-43(32-24-37)57(7,8)44-33-25-38(26-34-44)48-54-52-46(56(48)42-17-13-10-14-18-42)36-21-29-40(30-22-36)50(4,5)6/h9-34H,1-8H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LRWRDIBLUWCGMB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)[Si](C)(C)C5=CC=C(C=C5)C6=NN=C(N6C7=CC=CC=C7)C8=CC=C(C=C8)C(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C50H50N6Si
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
763.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
762.38662215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
762.38662215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
61.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
57
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1140
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.https://creativecommons.org/publicdomain/zero/1.0/
- Japan Chemical Substance Dictionary (Nikkaji)
- PubChem
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