bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)

C41H35F4N6ORu — CID 153419598

About bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)

bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+) (PubChem CID 153419598) has the molecular formula C41H35F4N6ORu and a molecular weight of 804.83 g/mol. Its IUPAC name is bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+).

Molecular Properties

• Compound Name: bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)
• PubChem CID: 153419598
• Molecular Formula: C41H35F4N6ORu
• Molecular Weight: 804.83 g/mol
• Exact Mass: 805.19
• IUPAC Name: bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)
• SMILES: CCCCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(F)c1F.[Ru+].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C21H19F4N2O.2C10H8N2.Ru/c1-2-3-4-5-12-28-21-19(24)17(22)16(18(23)20(21)25)15(13-8-6-10-26-13)14-9-7-11-27-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6-11H,2-5,12H2,1H3;2*1-8H;/q-1;;;+1/b15-13+
• InChIKey: WGWGRTJCGRCSCQ-UWAJBHSPSA-N
• XLogP: 9.84
• TPSA: 87.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.83
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)?

The IUPAC name of bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+) (CID 153419598) is bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+).

What is the SMILES notation for bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)?

The canonical SMILES for bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+) is CCCCCCOc1c(F)c(F)c(/C(=C2\C=CC=N2)c2ccc[n-]2)c(F)c1F.[Ru+].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)?

The InChIKey is WGWGRTJCGRCSCQ-UWAJBHSPSA-N. The full InChI is InChI=1S/C21H19F4N2O.2C10H8N2.Ru/c1-2-3-4-5-12-28-21-19(24)17(22)16(18(23)20(21)25)15(13-8-6-10-26-13)14-9-7-11-27-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6-11H,2-5,12H2,1H3;2*1-8H;/q-1;;;+1/b15-13+;;;.

What are the key properties of bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+)?

bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+) has a molecular weight of 804.83 g/mol, XLogP of 9.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-pyridin-2-ylpyridine);(2Z)-2-[pyrrol-1-id-2-yl-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)methylidene]pyrrole;ruthenium(1+) is sourced from PubChem (CID 153419598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).