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

C14H25Cl2NTi-2 — CID 87084135

IUPACtert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
SMILESC=[Ti+2].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-]
InChIInChI=1S/C9H13.C4H10N.CH2.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;/h6H,1-4H3;5H,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeySCYAGDORKRLNCC-UHFFFAOYSA-L
MW326.13 g/mol
LogP-1.47
Rot. Bonds

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

tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (PubChem CID 87084135) has the molecular formula C14H25Cl2NTi-2 and a molecular weight of 326.13 g/mol. Its IUPAC name is tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Nametert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
PubChem CID87084135
Molecular FormulaC14H25Cl2NTi-2
Molecular Weight326.13 g/mol
Exact Mass325.09
IUPAC Nametert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
SMILESC=[Ti+2].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-]
InChIInChI=1S/C9H13.C4H10N.CH2.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;/h6H,1-4H3;5H,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeySCYAGDORKRLNCC-UHFFFAOYSA-L
XLogP-1.47
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 5-1.47
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;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (CID 87084135) is tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is C=[Ti+2].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.[Cl-].[Cl-].
What is the InChIKey of tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The InChIKey is SCYAGDORKRLNCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13.C4H10N.CH2.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;/h6H,1-4H3;5H,1-3H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride has a molecular weight of 326.13 g/mol, XLogP of -1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87084135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).