tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide)

C46H40N12O2Zn4 — CID 139045435

About tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide)

tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide) (PubChem CID 139045435) has the molecular formula C46H40N12O2Zn4 and a molecular weight of 1054.47 g/mol. Its IUPAC name is tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide).

Molecular Properties

• Compound Name: tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide)
• PubChem CID: 139045435
• Molecular Formula: C46H40N12O2Zn4
• Molecular Weight: 1054.47 g/mol
• Exact Mass: 1048.06
• IUPAC Name: tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide)
• SMILES: CCOCC.[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1cn[c-]2nccc2c1.c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1
• InChI: InChI=1S/6C7H5N2.C4H10O.O.4Zn/c6*1-2-6-3-5-9-7(6)8-4-1;1-3-5-4-2;;;;;/h6*1-5H;3-4H2,1-2H3;;;;;/q6*-1;;-2;4*+2
• InChIKey: WGIWOQGJWVJERB-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 198.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.47
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide)?

The IUPAC name of tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide) (CID 139045435) is tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide).

What is the SMILES notation for tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide)?

The canonical SMILES for tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide) is CCOCC.[O-2].[Zn+2].[Zn+2].[Zn+2].[Zn+2].c1cn[c-]2nccc2c1.c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1.c1cnc2[n-]ccc2c1.

What is the InChIKey of tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide)?

The InChIKey is WGIWOQGJWVJERB-UHFFFAOYSA-N. The full InChI is InChI=1S/6C7H5N2.C4H10O.O.4Zn/c6*1-2-6-3-5-9-7(6)8-4-1;1-3-5-4-2;;;;;/h6*1-5H;3-4H2,1-2H3;;;;;/q6*-1;;-2;4*+2.

What are the key properties of tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide)?

tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide) has a molecular weight of 1054.47 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tetrazinc;ethoxyethane;oxygen(2-);pyrrolo[2,3-b]pyridin-7a-ide;pentakis(pyrrolo[2,3-b]pyridin-1-ide) is sourced from PubChem (CID 139045435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).