An official website of the United States government

ST_tBu

PubChem CID
132595677
Structure
ST_tBu_small.png
ST_tBu__Crystal_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
ST_tBu.png

1.2 3D Status

Conformer generation is disallowed since too many atoms

1.3 Crystal Structures

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
Crystal Structure Depiction
Crystal Structure Depiction
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

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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)

2.1.2 InChI

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)

2.1.3 InChIKey

LRWRDIBLUWCGMB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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)

2.2 Molecular Formula

C50H50N6Si
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All 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/
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. PubChem
CONTENTS