tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene

C21H36N3Ta-3 — CID 58814294

IUPACtert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene
SMILESCC(C)(C)N=[Ta].CC(C)(C)[N-]/C=C\[N-]C(C)(C)C.[CH2-]c1ccccc1
InChIInChI=1S/C10H20N2.C7H7.C4H9N.Ta/c1-9(2,3)11-7-8-12-10(4,5)6;1-7-5-3-2-4-6-7;1-4(2,3)5;/h7-8H,1-6H3;2-6H,1H2;1-3H3;/q-2;-1;;/b8-7-;;;
InChIKeyQTNNADHMHMVJHR-IRYVOTIRSA-N
MW511.49 g/mol
LogP7.19
Rot. Bonds2

About tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene

tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene (PubChem CID 58814294) has the molecular formula C21H36N3Ta-3 and a molecular weight of 511.49 g/mol. Its IUPAC name is tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene.

Molecular Properties

Compound Nametert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene
PubChem CID58814294
Molecular FormulaC21H36N3Ta-3
Molecular Weight511.49 g/mol
Exact Mass511.24
IUPAC Nametert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene
SMILESCC(C)(C)N=[Ta].CC(C)(C)[N-]/C=C\[N-]C(C)(C)C.[CH2-]c1ccccc1
InChIInChI=1S/C10H20N2.C7H7.C4H9N.Ta/c1-9(2,3)11-7-8-12-10(4,5)6;1-7-5-3-2-4-6-7;1-4(2,3)5;/h7-8H,1-6H3;2-6H,1H2;1-3H3;/q-2;-1;;/b8-7-;;;
InChIKeyQTNNADHMHMVJHR-IRYVOTIRSA-N
XLogP7.19
TPSA40.56 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene?
The IUPAC name of tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene (CID 58814294) is tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene.
What is the SMILES notation for tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene?
The canonical SMILES for tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene is CC(C)(C)N=[Ta].CC(C)(C)[N-]/C=C\[N-]C(C)(C)C.[CH2-]c1ccccc1.
What is the InChIKey of tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene?
The InChIKey is QTNNADHMHMVJHR-IRYVOTIRSA-N. The full InChI is InChI=1S/C10H20N2.C7H7.C4H9N.Ta/c1-9(2,3)11-7-8-12-10(4,5)6;1-7-5-3-2-4-6-7;1-4(2,3)5;/h7-8H,1-6H3;2-6H,1H2;1-3H3;/q-2;-1;;/b8-7-;;;.
What are the key properties of tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene?
tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene has a molecular weight of 511.49 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z)-2-tert-butylazanidylethenyl]azanide;tert-butyliminotantalum;methanidylbenzene is sourced from PubChem (CID 58814294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).