2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)

C48H34F2N8O2Ru+2 — CID 46927867

IUPAC2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.FC1(F)Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2O1.[Ru+2]
InChIInChI=1S/C20H10F2N4O2.2C14H12N2.Ru/c21-20(22)27-13-6-5-10(9-14(13)28-20)19-25-17-11-3-1-7-23-15(11)16-12(18(17)26-19)4-2-8-24-16;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-9H,(H,25,26);2*3-8H,1-2H3;/q;;;+2
InChIKeyXYHHHNFXHMBSGE-UHFFFAOYSA-N
MW893.92 g/mol
LogP11.44
Rot. Bonds1

About 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)

2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+) (PubChem CID 46927867) has the molecular formula C48H34F2N8O2Ru+2 and a molecular weight of 893.92 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+).

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)
PubChem CID46927867
Molecular FormulaC48H34F2N8O2Ru+2
Molecular Weight893.92 g/mol
Exact Mass894.18
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.FC1(F)Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2O1.[Ru+2]
InChIInChI=1S/C20H10F2N4O2.2C14H12N2.Ru/c21-20(22)27-13-6-5-10(9-14(13)28-20)19-25-17-11-3-1-7-23-15(11)16-12(18(17)26-19)4-2-8-24-16;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-9H,(H,25,26);2*3-8H,1-2H3;/q;;;+2
InChIKeyXYHHHNFXHMBSGE-UHFFFAOYSA-N
XLogP11.44
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.92
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+) with MolForge

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Related Compounds

12-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 11797241
2-(4-Methoxyphenyl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 46206197
2-(3,4-dimethoxyphenyl)-6-[6-(4-pyridin-4-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 90682043
2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 90682044
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-5H-pyrimido[5,4-b]indole
CID 663850
2-(3-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 58250269
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117081208
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117081504
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46927868
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline;hydrazine
CID 68743076
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-methyl-8-N-[3-(7H-purin-6-yl)-2-pyridinyl]quinazoline-4,8-diamine
CID 68778134
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]isoquinoline;hydrazine
CID 68782536

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+) (CID 46927867) is 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+).
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+) is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.FC1(F)Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2O1.[Ru+2].
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)?
The InChIKey is XYHHHNFXHMBSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F2N4O2.2C14H12N2.Ru/c21-20(22)27-13-6-5-10(9-14(13)28-20)19-25-17-11-3-1-7-23-15(11)16-12(18(17)26-19)4-2-8-24-16;2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h1-9H,(H,25,26);2*3-8H,1-2H3;/q;;;+2.
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+)?
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+) has a molecular weight of 893.92 g/mol, XLogP of 11.44, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-imidazo[4,5-f][1,10]phenanthroline;bis(2,9-dimethyl-1,10-phenanthroline);ruthenium(2+) is sourced from PubChem (CID 46927867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).