bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate

C50H42N8O12Sm2 — CID 139203988

IUPACbis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sm+3].[Sm+3].c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/2C19H12N4.6C2H4O2.2Sm/c2*1-2-6-12(7-3-1)19-22-17-13-8-4-10-20-15(13)16-14(18(17)23-19)9-5-11-21-16;6*1-2(3)4;;/h2*1-11H,(H,22,23);6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6
InChIKeyGDOOMXGRWYWMDX-UHFFFAOYSA-H
MW1247.65 g/mol
LogP1.19
Rot. Bonds2

About bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate

bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate (PubChem CID 139203988) has the molecular formula C50H42N8O12Sm2 and a molecular weight of 1247.65 g/mol. Its IUPAC name is bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate.

Molecular Properties

Compound Namebis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate
PubChem CID139203988
Molecular FormulaC50H42N8O12Sm2
Molecular Weight1247.65 g/mol
Exact Mass1250.13
IUPAC Namebis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sm+3].[Sm+3].c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
InChIInChI=1S/2C19H12N4.6C2H4O2.2Sm/c2*1-2-6-12(7-3-1)19-22-17-13-8-4-10-20-15(13)16-14(18(17)23-19)9-5-11-21-16;6*1-2(3)4;;/h2*1-11H,(H,22,23);6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6
InChIKeyGDOOMXGRWYWMDX-UHFFFAOYSA-H
XLogP1.19
TPSA349.70 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.65
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate
CID 139166165
1,4-Bis(imidazo[4,5-f]-1,10-phenanthrolin-2-yl)benzene
CID 15492639
1,3-Bis(imidazo[4,5-f]-1,10-phenanthrolin-2-yl)benzene
CID 85780173
bis(2-pyridin-2-ylpyridine);ruthenium;2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 59456371
4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline
CID 139332223
5-[1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazol-4-yl]-1H-imidazole-2-carbonitrile;4-[3-(5,8-difluoroquinolin-4-yl)-7-[2-(trifluoromethyl)-1H-imidazol-5-yl]benzimidazol-5-yl]morpholine
CID 158880789
N,N-dideuterio-N'-[(1,4,5,6,7-pentadeuteriobenzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;N,N-dideuterio-N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;4-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]butylazanium;N'-[(4,5,6,7-tetradeuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine;2,2,2-trifluoroacetate
CID 163524995
CID 16159605
CID 16159605
2-(9-(1h-Imidazo[4,5-f][1,10]phenanthrolin-2-yl)anthracen-10-yl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 134692341
Bis(acetato-kappaO)bis{2-[4-(pyridin-2-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-kappa^2^N,N'}cadmium(II)
CID 139048044
Adipatobis(2-phenyl-1H-1,3,7,8,-tetraazacyclopenta[l]phenanthrene)manganese(II) dihydrate
CID 139070747
2-[4-(Dimethylamino)phenyl]imidazo[4,5-f][1,10]phenanthroline sesquihydrate
CID 139074909

Frequently Asked Questions

What is the IUPAC name of bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate?
The IUPAC name of bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate (CID 139203988) is bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate.
What is the SMILES notation for bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate?
The canonical SMILES for bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sm+3].[Sm+3].c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1.
What is the InChIKey of bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate?
The InChIKey is GDOOMXGRWYWMDX-UHFFFAOYSA-H. The full InChI is InChI=1S/2C19H12N4.6C2H4O2.2Sm/c2*1-2-6-12(7-3-1)19-22-17-13-8-4-10-20-15(13)16-14(18(17)23-19)9-5-11-21-16;6*1-2(3)4;;/h2*1-11H,(H,22,23);6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6.
What are the key properties of bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate?
bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate has a molecular weight of 1247.65 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline);bis(samarium(3+));hexaacetate is sourced from PubChem (CID 139203988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).