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

C15H29Cl2NTi-4 — CID 87966927

IUPACtert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride
SMILESCC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C9H13.C4H10N.2CH3.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;;/h6H,1-4H3;5H,1-3H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyIPGSDJKUPPXHLY-UHFFFAOYSA-L
MW342.18 g/mol
LogP-0.53
Rot. Bonds

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

tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride (PubChem CID 87966927) has the molecular formula C15H29Cl2NTi-4 and a molecular weight of 342.18 g/mol. Its IUPAC name is tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride.

Molecular Properties

Compound Nametert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride
PubChem CID87966927
Molecular FormulaC15H29Cl2NTi-4
Molecular Weight342.18 g/mol
Exact Mass341.12
IUPAC Nametert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride
SMILESCC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Cl-].[Cl-].[Ti+2]
InChIInChI=1S/C9H13.C4H10N.2CH3.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;;/h6H,1-4H3;5H,1-3H3;2*1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyIPGSDJKUPPXHLY-UHFFFAOYSA-L
XLogP-0.53
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride?
The IUPAC name of tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride (CID 87966927) is tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride.
What is the SMILES notation for tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride?
The canonical SMILES for tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride is CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[CH3-].[CH3-].[Cl-].[Cl-].[Ti+2].
What is the InChIKey of tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride?
The InChIKey is IPGSDJKUPPXHLY-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13.C4H10N.2CH3.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;;/h6H,1-4H3;5H,1-3H3;2*1H3;2*1H;/q4*-1;;;+2/p-2.
What are the key properties of tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride?
tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride has a molecular weight of 342.18 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(2+);dichloride is sourced from PubChem (CID 87966927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).