tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)

C20H37NTi — CID 173159506

IUPACtert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)
SMILESC=CC=CC.CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C9H13.C5H8.C4H10N.2CH3.Ti/c1-6-5-7(2)9(4)8(6)3;1-3-5-4-2;1-4(2,3)5;;;/h6H,1-4H3;3-5H,1H2,2H3;5H,1-3H3;2*1H3;/q-1;;3*-1;+4
InChIKeyAFJPJCVFLCEANZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP7.21
Rot. Bonds1

About tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)

tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+) (PubChem CID 173159506) has the molecular formula C20H37NTi and a molecular weight of 339.39 g/mol. Its IUPAC name is tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+).

Molecular Properties

Compound Nametert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)
PubChem CID173159506
Molecular FormulaC20H37NTi
Molecular Weight339.39 g/mol
Exact Mass339.24
IUPAC Nametert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)
SMILESC=CC=CC.CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C9H13.C5H8.C4H10N.2CH3.Ti/c1-6-5-7(2)9(4)8(6)3;1-3-5-4-2;1-4(2,3)5;;;/h6H,1-4H3;3-5H,1H2,2H3;5H,1-3H3;2*1H3;/q-1;;3*-1;+4
InChIKeyAFJPJCVFLCEANZ-UHFFFAOYSA-N
XLogP7.21
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.39
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)?
The IUPAC name of tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+) (CID 173159506) is tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+).
What is the SMILES notation for tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)?
The canonical SMILES for tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+) is C=CC=CC.CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Ti+4].
What is the InChIKey of tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)?
The InChIKey is AFJPJCVFLCEANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C5H8.C4H10N.2CH3.Ti/c1-6-5-7(2)9(4)8(6)3;1-3-5-4-2;1-4(2,3)5;;;/h6H,1-4H3;3-5H,1H2,2H3;5H,1-3H3;2*1H3;/q-1;;3*-1;+4.
What are the key properties of tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+)?
tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+) has a molecular weight of 339.39 g/mol, XLogP of 7.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;carbanide;penta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+) is sourced from PubChem (CID 173159506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).