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[P3C3tBu3Si(tBuNCHCHNtBu)]

PubChem CID
5249014
Structure
[P3C3tBu3Si(tBuNCHCHNtBu)]_small.png
[P3C3tBu3Si(tBuNCHCHNtBu)]_3D_Structure.png
[P3C3tBu3Si(tBuNCHCHNtBu)]__Crystal_Structure.png
Molecular Formula
Synonyms
[P3C3tBu3Si(tBuNCHCHNtBu)]
Molecular Weight
496.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-10-07
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[P3C3tBu3Si(tBuNCHCHNtBu)].png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Scott B. Clendenning; Barbara Gehrhus; Peter B. Hitchcock; Daniel F. Moser; John F. Nixon; Robert West. [1 + 4]-Cycloadditions of silylenes to 2,4,6-tri-tert-butyl-1,3,5-triphosphabenzene. J. Chem. Soc., Dalton Trans. 2002;(4):484-490. DOI: 10.1039/b108020m
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
11.0847 Å
b
17.7623 Å
c
14.7350 Å
α
90 °
β
101.718 °
γ
90 °
Z
4
Z'
1
Residual factor
0.072

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2',3,4',6'-pentatert-butylspiro[1,3,2-diazasilole-2,7'-1,3,5-triphospha-7-silabicyclo[2.2.1]hepta-2,5-diene]
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C25H47N2P3Si/c1-20(2,3)18-28-25(22(7,8)9)29-19(21(4,5)6)30(18)31(25)26(23(10,11)12)16-17-27(31)24(13,14)15/h16-17H,1-15H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(C)(C)C1=PC2([Si]3(P1C(=P2)C(C)(C)C)N(C=CN3C(C)(C)C)C(C)(C)C)C(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C25H47N2P3Si
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
496.7 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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
496.27213704 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
496.27213704 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
6.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
796
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