gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate

C26H30F6GaN8O2PS2 — CID 135874522

IUPACgallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate
SMILESCC(=O)c1ncccc1/C=N/N=C(\[S-])N1CCCC1.CC(=O)c1ncccc1/C=N/N=C(\[S-])N1CCCC1.F[P-](F)(F)(F)(F)F.[Ga+3]
InChIInChI=1S/2C13H16N4OS.F6P.Ga/c2*1-10(18)12-11(5-4-6-14-12)9-15-16-13(19)17-7-2-3-8-17;1-7(2,3,4,5)6;/h2*4-6,9H,2-3,7-8H2,1H3,(H,16,19);;/q;;-1;+3/p-2/b2*15-9+;;
InChIKeyPDWCVISYECBXGT-QDXVZHPMSA-L
MW765.40 g/mol
LogP6.24
Rot. Bonds6

About gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate

gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate (PubChem CID 135874522) has the molecular formula C26H30F6GaN8O2PS2 and a molecular weight of 765.40 g/mol. Its IUPAC name is gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate.

Molecular Properties

Compound Namegallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate
PubChem CID135874522
Molecular FormulaC26H30F6GaN8O2PS2
Molecular Weight765.40 g/mol
Exact Mass764.08
IUPAC Namegallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate
SMILESCC(=O)c1ncccc1/C=N/N=C(\[S-])N1CCCC1.CC(=O)c1ncccc1/C=N/N=C(\[S-])N1CCCC1.F[P-](F)(F)(F)(F)F.[Ga+3]
InChIInChI=1S/2C13H16N4OS.F6P.Ga/c2*1-10(18)12-11(5-4-6-14-12)9-15-16-13(19)17-7-2-3-8-17;1-7(2,3,4,5)6;/h2*4-6,9H,2-3,7-8H2,1H3,(H,16,19);;/q;;-1;+3/p-2/b2*15-9+;;
InChIKeyPDWCVISYECBXGT-QDXVZHPMSA-L
XLogP6.24
TPSA115.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.40
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate?
The IUPAC name of gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate (CID 135874522) is gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate.
What is the SMILES notation for gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate?
The canonical SMILES for gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate is CC(=O)c1ncccc1/C=N/N=C(\[S-])N1CCCC1.CC(=O)c1ncccc1/C=N/N=C(\[S-])N1CCCC1.F[P-](F)(F)(F)(F)F.[Ga+3].
What is the InChIKey of gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate?
The InChIKey is PDWCVISYECBXGT-QDXVZHPMSA-L. The full InChI is InChI=1S/2C13H16N4OS.F6P.Ga/c2*1-10(18)12-11(5-4-6-14-12)9-15-16-13(19)17-7-2-3-8-17;1-7(2,3,4,5)6;/h2*4-6,9H,2-3,7-8H2,1H3,(H,16,19);;/q;;-1;+3/p-2/b2*15-9+;;.
What are the key properties of gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate?
gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate has a molecular weight of 765.40 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for gallium;bis((NE,1Z)-N-[(2-acetyl-3-pyridinyl)methylidene]pyrrolidine-1-carbohydrazonothioate);hexafluorophosphate is sourced from PubChem (CID 135874522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).