7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

C39H36F12N6O3P2Ru — CID 139142276

About 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (PubChem CID 139142276) has the molecular formula C39H36F12N6O3P2Ru and a molecular weight of 1027.75 g/mol. Its IUPAC name is 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• PubChem CID: 139142276
• Molecular Formula: C39H36F12N6O3P2Ru
• Molecular Weight: 1027.75 g/mol
• Exact Mass: 1028.12
• IUPAC Name: 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• SMILES: CC(C)=O.Cc1ccc2c3c(c4ccc(C)nc4c2n1)OCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C16H14N2O2.2C10H8N2.C3H6O.2F6P.Ru/c1-9-3-5-11-13(17-9)14-12(6-4-10(2)18-14)16-15(11)19-7-8-20-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3(2)4;2*1-7(2,3,4,5)6;/h3-6H,7-8H2,1-2H3;2*1-8H;1-2H3;;;/q;;;;2*-1;+2
• InChIKey: HJPMWWTVMJFTPK-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 112.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.75
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The IUPAC name of 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (CID 139142276) is 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

What is the SMILES notation for 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The canonical SMILES for 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is CC(C)=O.Cc1ccc2c3c(c4ccc(C)nc4c2n1)OCCO3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The InChIKey is HJPMWWTVMJFTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.2C10H8N2.C3H6O.2F6P.Ru/c1-9-3-5-11-13(17-9)14-12(6-4-10(2)18-14)16-15(11)19-7-8-20-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3(2)4;2*1-7(2,3,4,5)6;/h3-6H,7-8H2,1-2H3;2*1-8H;1-2H3;;;/q;;;;2*-1;+2.

What are the key properties of 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate has a molecular weight of 1027.75 g/mol, XLogP of 14.82, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7,10-dimethyl-2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline;propan-2-one;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139142276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).