tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)

C72H48N6Ru+2 — CID 11979786

IUPACtris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)
SMILES[Ru+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/3C24H16N2.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2
InChIKeySWLIDTNABLVSBK-UHFFFAOYSA-N
MW1098.29 g/mol
LogP18.35
Rot. Bonds6

About tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)

tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+) (PubChem CID 11979786) has the molecular formula C72H48N6Ru+2 and a molecular weight of 1098.29 g/mol. Its IUPAC name is tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+).

Molecular Properties

Compound Nametris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)
PubChem CID11979786
Molecular FormulaC72H48N6Ru+2
Molecular Weight1098.29 g/mol
Exact Mass1098.30
IUPAC Nametris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)
SMILES[Ru+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/3C24H16N2.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2
InChIKeySWLIDTNABLVSBK-UHFFFAOYSA-N
XLogP18.35
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.29
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)?
The IUPAC name of tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+) (CID 11979786) is tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+).
What is the SMILES notation for tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)?
The canonical SMILES for tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+) is [Ru+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)?
The InChIKey is SWLIDTNABLVSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H16N2.Ru/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;/h3*1-16H;/q;;;+2.
What are the key properties of tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+)?
tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+) has a molecular weight of 1098.29 g/mol, XLogP of 18.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4,7-diphenyl-1,10-phenanthroline);ruthenium(2+) is sourced from PubChem (CID 11979786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).