ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate

C38H40F12N10O6P2Ru — CID 139125649

About ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate

ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate (PubChem CID 139125649) has the molecular formula C38H40F12N10O6P2Ru and a molecular weight of 1123.80 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate
• PubChem CID: 139125649
• Molecular Formula: C38H40F12N10O6P2Ru
• Molecular Weight: 1123.80 g/mol
• Exact Mass: 1124.15
• IUPAC Name: ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate
• SMILES: CC(C)=O.CC(C)=O.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1cnc(-c2cnccn2)cn1.c1cnc(-c2cnccn2)cn1
• InChI: InChI=1S/C16H16N2O4.2C8H6N4.2C3H6O.2F6P.Ru/c1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2;2*1-3-11-7(5-9-1)8-6-10-2-4-12-8;2*1-3(2)4;2*1-7(2,3,4,5)6;/h5-10H,3-4H2,1-2H3;2*1-6H;2*1-2H3;;;/q;;;;;2*-1;+2
• InChIKey: UFWUBNPJRHLQDD-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 215.64 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.80
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate?

The IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate (CID 139125649) is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate.

What is the SMILES notation for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate?

The canonical SMILES for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate is CC(C)=O.CC(C)=O.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1cnc(-c2cnccn2)cn1.c1cnc(-c2cnccn2)cn1.

What is the InChIKey of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate?

The InChIKey is UFWUBNPJRHLQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.2C8H6N4.2C3H6O.2F6P.Ru/c1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2;2*1-3-11-7(5-9-1)8-6-10-2-4-12-8;2*1-3(2)4;2*1-7(2,3,4,5)6;/h5-10H,3-4H2,1-2H3;2*1-6H;2*1-2H3;;;/q;;;;;2*-1;+2.

What are the key properties of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate?

ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate has a molecular weight of 1123.80 g/mol, XLogP of 12.32, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139125649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).