3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate

C46H40B2F8N6O4Ru — CID 139127487

IUPAC3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate
SMILESCOc1ccc(-c2cnc3c(ccc4cc(-c5ccc(OC)cc5)cnc43)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.O.O.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C26H20N2O2.2C10H8N2.2BF4.2H2O.Ru/c1-29-23-9-5-17(6-10-23)21-13-19-3-4-20-14-22(16-28-26(20)25(19)27-15-21)18-7-11-24(30-2)12-8-18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1(3,4)5;;;/h3-16H,1-2H3;2*1-8H;;;2*1H2;/q;;;2*-1;;;+2
InChIKeyUAORSSNUKILMEQ-UHFFFAOYSA-N
MW1015.54 g/mol
LogP11.37
Rot. Bonds6

About 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate

3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate (PubChem CID 139127487) has the molecular formula C46H40B2F8N6O4Ru and a molecular weight of 1015.54 g/mol. Its IUPAC name is 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate.

Molecular Properties

Compound Name3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate
PubChem CID139127487
Molecular FormulaC46H40B2F8N6O4Ru
Molecular Weight1015.54 g/mol
Exact Mass1016.22
IUPAC Name3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate
SMILESCOc1ccc(-c2cnc3c(ccc4cc(-c5ccc(OC)cc5)cnc43)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.O.O.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C26H20N2O2.2C10H8N2.2BF4.2H2O.Ru/c1-29-23-9-5-17(6-10-23)21-13-19-3-4-20-14-22(16-28-26(20)25(19)27-15-21)18-7-11-24(30-2)12-8-18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1(3,4)5;;;/h3-16H,1-2H3;2*1-8H;;;2*1H2;/q;;;2*-1;;;+2
InChIKeyUAORSSNUKILMEQ-UHFFFAOYSA-N
XLogP11.37
TPSA158.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.54
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5289251
Bis(2,9-bis(p-methoxyphenyl)-1,10-phenanthroline)copper(1+) chloride
CID 117065415
(T-4)-Copper(1+), bis[2,9-bis(4-methoxyphenyl)-1,10-phenanthroline-kappaN1,kappaN10]-, chloride
CID 138108253
4-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5-naphthyridine
CID 139095340
3-Butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
CID 139186101
4,7-Bis(4-methoxyphenyl)-1,10-phenanthroline
CID 57356965
N,N-dimethyl-3-[5-(1,10-phenanthrolin-4-yl)pentoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 16058672
N,N-dimethyl-3-[6-(1,10-phenanthrolin-4-yl)hexoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 16058674
N,N-dimethyl-3-[7-(1,10-phenanthrolin-4-yl)heptoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 16058676
N,N-dimethyl-3-[9-(1,10-phenanthrolin-4-yl)nonoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 16058678
N,N-dimethyl-3-[11-(1,10-phenanthrolin-4-yl)undecoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 16058680
4-(3-Pyridinyl)-7-(4-methoxy)-2,1,3-benzothiazole
CID 139043299

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate?
The IUPAC name of 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate (CID 139127487) is 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate.
What is the SMILES notation for 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate?
The canonical SMILES for 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate is COc1ccc(-c2cnc3c(ccc4cc(-c5ccc(OC)cc5)cnc43)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.O.O.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate?
The InChIKey is UAORSSNUKILMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2.2C10H8N2.2BF4.2H2O.Ru/c1-29-23-9-5-17(6-10-23)21-13-19-3-4-20-14-22(16-28-26(20)25(19)27-15-21)18-7-11-24(30-2)12-8-18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1(3,4)5;;;/h3-16H,1-2H3;2*1-8H;;;2*1H2;/q;;;2*-1;;;+2.
What are the key properties of 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate?
3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate has a molecular weight of 1015.54 g/mol, XLogP of 11.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(4-methoxyphenyl)-1,10-phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditetrafluoroborate;dihydrate is sourced from PubChem (CID 139127487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).