bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)

C60H38N6O2Ru+2 — CID 139247797

IUPACbis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.[Ru+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/2C24H16N2.C12H6N2O2.Ru/c2*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;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h2*1-16H;1-6H;/q;;;+2
InChIKeyYMAYTUYYMDVHIJ-UHFFFAOYSA-N
MW976.07 g/mol
LogP13.75
Rot. Bonds4

About bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)

bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+) (PubChem CID 139247797) has the molecular formula C60H38N6O2Ru+2 and a molecular weight of 976.07 g/mol. Its IUPAC name is bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+).

Molecular Properties

Compound Namebis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)
PubChem CID139247797
Molecular FormulaC60H38N6O2Ru+2
Molecular Weight976.07 g/mol
Exact Mass976.21
IUPAC Namebis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)
SMILESO=C1C(=O)c2cccnc2-c2ncccc21.[Ru+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/2C24H16N2.C12H6N2O2.Ru/c2*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;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h2*1-16H;1-6H;/q;;;+2
InChIKeyYMAYTUYYMDVHIJ-UHFFFAOYSA-N
XLogP13.75
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.07
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+) with MolForge

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Related Compounds

Phen-DC 3
CID 44449504
Ascididemin
CID 189219
Naphtho(3,2-F)quinoxaline-7,12-dione
CID 12567021
Phen-DC6
CID 124201739
9H-Quino[4,2-de][1,10]phenanthrolin-9-one, 2-(2-pyridinyl)-
CID 4595742
6-(Dimethylamino)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 9862138
4-Nitro-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 9862229
N-(2-aminophenyl)-4-(1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl)benzamide
CID 16006776
Piperidin-1-yl-(3-quinolin-6-ylquinoxalin-6-yl)methanone
CID 135300401
(3-Isoquinolin-6-ylquinoxalin-6-yl)-piperidin-1-ylmethanone
CID 135300436
2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide
CID 155510767
1,10-Phenanthroline-4,7-dicarbaldehyde
CID 14434082

Frequently Asked Questions

What is the IUPAC name of bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)?
The IUPAC name of bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+) (CID 139247797) is bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+).
What is the SMILES notation for bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)?
The canonical SMILES for bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+) is O=C1C(=O)c2cccnc2-c2ncccc21.[Ru+2].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)?
The InChIKey is YMAYTUYYMDVHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H16N2.C12H6N2O2.Ru/c2*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;15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;/h2*1-16H;1-6H;/q;;;+2.
What are the key properties of bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+)?
bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+) has a molecular weight of 976.07 g/mol, XLogP of 13.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,7-diphenyl-1,10-phenanthroline);1,10-phenanthroline-5,6-dione;ruthenium(2+) is sourced from PubChem (CID 139247797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).