tert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)

C27H53NSSiTi — CID 155784267

IUPACtert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)
SMILESCC(C)C1CCC2C(C1)C([Si](C)(C)[N-]C(C)(C)C)C1SC3CCCCC3C21.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C24H44NSSi.3CH3.Ti/c1-15(2)16-12-13-17-19(14-16)23(27(6,7)25-24(3,4)5)22-21(17)18-10-8-9-11-20(18)26-22;;;;/h15-23H,8-14H2,1-7H3;3*1H3;/q4*-1;+4
InChIKeyQQJUKISVXVHGQK-UHFFFAOYSA-N
MW499.75 g/mol
LogP9.07
Rot. Bonds3

About tert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)

tert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) (PubChem CID 155784267) has the molecular formula C27H53NSSiTi and a molecular weight of 499.75 g/mol. Its IUPAC name is tert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+).

Molecular Properties

Compound Nametert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)
PubChem CID155784267
Molecular FormulaC27H53NSSiTi
Molecular Weight499.75 g/mol
Exact Mass499.31
IUPAC Nametert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)
SMILESCC(C)C1CCC2C(C1)C([Si](C)(C)[N-]C(C)(C)C)C1SC3CCCCC3C21.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C24H44NSSi.3CH3.Ti/c1-15(2)16-12-13-17-19(14-16)23(27(6,7)25-24(3,4)5)22-21(17)18-10-8-9-11-20(18)26-22;;;;/h15-23H,8-14H2,1-7H3;3*1H3;/q4*-1;+4
InChIKeyQQJUKISVXVHGQK-UHFFFAOYSA-N
XLogP9.07
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.75
LogP ≤ 59.07
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'}

Analyze tert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[dimethyl-(13-propan-2-yl-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-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) (CID 155784267) is tert-butyl-[dimethyl-(13-propan-2-yl-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-propan-2-yl-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-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) is CC(C)C1CCC2C(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-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)?
The InChIKey is QQJUKISVXVHGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44NSSi.3CH3.Ti/c1-15(2)16-12-13-17-19(14-16)23(27(6,7)25-24(3,4)5)22-21(17)18-10-8-9-11-20(18)26-22;;;;/h15-23H,8-14H2,1-7H3;3*1H3;/q4*-1;+4.
What are the key properties of tert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+)?
tert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) has a molecular weight of 499.75 g/mol, XLogP of 9.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[dimethyl-(13-propan-2-yl-8-thiatetracyclo[7.7.0.02,7.011,16]hexadecan-10-yl)silyl]azanide;carbanide;titanium(4+) is sourced from PubChem (CID 155784267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).