tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)

C25H49NSSiTi — CID 155784274

IUPACtert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)
SMILESCC1CCC2C(C1)C([Si](C)(C)[N-]C(C)(C)C)C1SC3CCCCC3C21.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C22H40NSSi.3CH3.Ti/c1-14-11-12-15-17(13-14)21(25(5,6)23-22(2,3)4)20-19(15)16-9-7-8-10-18(16)24-20;;;;/h14-21H,7-13H2,1-6H3;3*1H3;/q4*-1;+4
InChIKeyDDEGHEGEQBRKFG-UHFFFAOYSA-N
MW471.69 g/mol
LogP8.44
Rot. Bonds2

About tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)

tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) (PubChem CID 155784274) has the molecular formula C25H49NSSiTi and a molecular weight of 471.69 g/mol. Its IUPAC name is tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+).

Molecular Properties

Compound Nametert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)
PubChem CID155784274
Molecular FormulaC25H49NSSiTi
Molecular Weight471.69 g/mol
Exact Mass471.28
IUPAC Nametert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)
SMILESCC1CCC2C(C1)C([Si](C)(C)[N-]C(C)(C)C)C1SC3CCCCC3C21.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C22H40NSSi.3CH3.Ti/c1-14-11-12-15-17(13-14)21(25(5,6)23-22(2,3)4)20-19(15)16-9-7-8-10-18(16)24-20;;;;/h14-21H,7-13H2,1-6H3;3*1H3;/q4*-1;+4
InChIKeyDDEGHEGEQBRKFG-UHFFFAOYSA-N
XLogP8.44
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)?
The IUPAC name of tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) (CID 155784274) is tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+).
What is the SMILES notation for tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)?
The canonical SMILES for tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) is CC1CCC2C(C1)C([Si](C)(C)[N-]C(C)(C)C)C1SC3CCCCC3C21.[CH3-].[CH3-].[CH3-].[Ti+4].
What is the InChIKey of tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)?
The InChIKey is DDEGHEGEQBRKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40NSSi.3CH3.Ti/c1-14-11-12-15-17(13-14)21(25(5,6)23-22(2,3)4)20-19(15)16-9-7-8-10-18(16)24-20;;;;/h14-21H,7-13H2,1-6H3;3*1H3;/q4*-1;+4.
What are the key properties of tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)?
tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) has a molecular weight of 471.69 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[dimethyl-(13-methyl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) is sourced from PubChem (CID 155784274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).