cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate

C47H36F6FeN5O6PRu — CID 139258580

About cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate

cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate (PubChem CID 139258580) has the molecular formula C47H36F6FeN5O6PRu and a molecular weight of 1068.71 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate
• PubChem CID: 139258580
• Molecular Formula: C47H36F6FeN5O6PRu
• Molecular Weight: 1068.71 g/mol
• Exact Mass: 1069.07
• IUPAC Name: cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate
• SMILES: COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.[Fe+2].[Ru+2].[c-]1c(-c2ccccn2)cc(-[c-]2cccc2)cc1-c1ccccn1.c1cc[cH-]c1
• InChI: InChI=1S/C21H17N3O6.C21H14N2.C5H5.F6P.Fe.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-8-16(7-1)17-13-18(20-9-3-5-11-22-20)15-19(14-17)21-10-4-6-12-23-21;1-2-4-5-3-1;1-7(2,3,4,5)6;;/h4-11H,1-3H3;1-14H;1-5H;;;/q;-2;2*-1;2*+2
• InChIKey: KLYQBBRBSXYNRR-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 143.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.71
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate?

The IUPAC name of cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate (CID 139258580) is cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate.

What is the SMILES notation for cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate?

The canonical SMILES for cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate is COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.F[P-](F)(F)(F)(F)F.[Fe+2].[Ru+2].[c-]1c(-c2ccccn2)cc(-[c-]2cccc2)cc1-c1ccccn1.c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate?

The InChIKey is KLYQBBRBSXYNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6.C21H14N2.C5H5.F6P.Fe.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-8-16(7-1)17-13-18(20-9-3-5-11-22-20)15-19(14-17)21-10-4-6-12-23-21;1-2-4-5-3-1;1-7(2,3,4,5)6;;/h4-11H,1-3H3;1-14H;1-5H;;;/q;-2;2*-1;2*+2.

What are the key properties of cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate?

cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate has a molecular weight of 1068.71 g/mol, XLogP of 12.34, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate is sourced from PubChem (CID 139258580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).