cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate

C52H36CdN10O4 — CID 139048044

IUPACcadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cd+2].c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)nc1.c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)nc1
InChIInChI=1S/2C24H15N5.2C2H4O2.Cd/c2*1-2-12-25-19(7-1)15-8-10-16(11-9-15)24-28-22-17-5-3-13-26-20(17)21-18(23(22)29-24)6-4-14-27-21;2*1-2(3)4;/h2*1-14H,(H,28,29);2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyWNHUCABEOTZJNF-UHFFFAOYSA-L
MW977.34 g/mol
LogP8.29
Rot. Bonds4

About cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate

cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate (PubChem CID 139048044) has the molecular formula C52H36CdN10O4 and a molecular weight of 977.34 g/mol. Its IUPAC name is cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate.

Molecular Properties

Compound Namecadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate
PubChem CID139048044
Molecular FormulaC52H36CdN10O4
Molecular Weight977.34 g/mol
Exact Mass978.20
IUPAC Namecadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[Cd+2].c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)nc1.c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)nc1
InChIInChI=1S/2C24H15N5.2C2H4O2.Cd/c2*1-2-12-25-19(7-1)15-8-10-16(11-9-15)24-28-22-17-5-3-13-26-20(17)21-18(23(22)29-24)6-4-14-27-21;2*1-2(3)4;/h2*1-14H,(H,28,29);2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyWNHUCABEOTZJNF-UHFFFAOYSA-L
XLogP8.29
TPSA214.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.34
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 1,10-phenanthroline; pyrazine; ruthenium(2+); ruthenium(3+); trihexafluorophosphate
CID 11980901
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
2-[2-(4-fluorophenyl)-1H-indol-3-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 12001261
2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46908514
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
6-(azetidin-1-yl)-N-[5-[5-[[2-[4-[[2-[4-[(6-fluoroquinolin-4-yl)amino]phenyl]-3H-benzimidazol-5-yl]amino]-2-pyridinyl]-6-methyl-4-pyridinyl]amino]-1H-benzimidazol-2-yl]-2-pyridinyl]quinolin-4-amine
CID 170020635
CID 16159605
CID 16159605

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate?
The IUPAC name of cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate (CID 139048044) is cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate.
What is the SMILES notation for cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate?
The canonical SMILES for cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate is CC(=O)[O-].CC(=O)[O-].[Cd+2].c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)nc1.c1ccc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)nc1.
What is the InChIKey of cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate?
The InChIKey is WNHUCABEOTZJNF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H15N5.2C2H4O2.Cd/c2*1-2-12-25-19(7-1)15-8-10-16(11-9-15)24-28-22-17-5-3-13-26-20(17)21-18(23(22)29-24)6-4-14-27-21;2*1-2(3)4;/h2*1-14H,(H,28,29);2*1H3,(H,3,4);/q;;;;+2/p-2.
What are the key properties of cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate?
cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate has a molecular weight of 977.34 g/mol, XLogP of 8.29, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(2-(4-pyridin-2-ylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline);diacetate is sourced from PubChem (CID 139048044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).