[5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate

C31H28N8O5Os — CID 139164757

IUPAC[5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate
SMILESO.O.O.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[Os+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C11H8N4O2.2C10H8N2.3H2O.Os/c16-11(17)9-8(12-5-13-9)10-14-6-3-1-2-4-7(6)15-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;/h1-5,16-17H,(H,14,15);2*1-8H;3*1H2;/q;;;;;;+2/p-2
InChIKeyMRNNPUJSBBTILV-UHFFFAOYSA-L
MW782.85 g/mol
LogP1.09
Rot. Bonds3

About [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate

[5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate (PubChem CID 139164757) has the molecular formula C31H28N8O5Os and a molecular weight of 782.85 g/mol. Its IUPAC name is [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate.

Molecular Properties

Compound Name[5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate
PubChem CID139164757
Molecular FormulaC31H28N8O5Os
Molecular Weight782.85 g/mol
Exact Mass784.18
IUPAC Name[5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate
SMILESO.O.O.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[Os+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C11H8N4O2.2C10H8N2.3H2O.Os/c16-11(17)9-8(12-5-13-9)10-14-6-3-1-2-4-7(6)15-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;/h1-5,16-17H,(H,14,15);2*1-8H;3*1H2;/q;;;;;;+2/p-2
InChIKeyMRNNPUJSBBTILV-UHFFFAOYSA-L
XLogP1.09
TPSA245.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.85
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-piperazin-1-yl-9-pyridin-3-ylpurin-6-amine
CID 145973723
1-[4-[2-(1H-benzimidazol-2-yl)-3-pyridinyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 168286385
N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145967991
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 2-(2-pyridyl)pyridine; ruthenium(3+); hexafluorophosphate
CID 6481875
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 2-(2-pyridyl)pyridine; ruthenium(3+); hexafluorophosphate; nitrate
CID 6481877
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 2-(2-pyridyl)pyridine; ruthenium(3+); dihexafluorophosphate
CID 6481878
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 2-(2-pyridyl)pyridine; ruthenium(2+); hexafluorophosphate
CID 6481880
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; pyrazine; 2-(2-pyridyl)pyridine; ruthenium(2+); ruthenium(3+); trihexafluorophosphate
CID 11980900
2,5-Bis[2-benzimidazolylimino]-3a,6a-bis(2-pyridyl)-1,2,3,3a,4,5,6,6a-octahydroimidazo[4,5-d]imidazole
CID 9828265
5,5'-Bis(1h-benzo[d]imidazol-2-yl)-2,2'-bipyridine
CID 12045900
2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine;2,2,2-trifluoroacetic acid
CID 19610972
2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
CID 19610973

Frequently Asked Questions

What is the IUPAC name of [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate?
The IUPAC name of [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate (CID 139164757) is [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate.
What is the SMILES notation for [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate?
The canonical SMILES for [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate is O.O.O.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[Os+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate?
The InChIKey is MRNNPUJSBBTILV-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8N4O2.2C10H8N2.3H2O.Os/c16-11(17)9-8(12-5-13-9)10-14-6-3-1-2-4-7(6)15-10;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;/h1-5,16-17H,(H,14,15);2*1-8H;3*1H2;/q;;;;;;+2/p-2.
What are the key properties of [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate?
[5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate has a molecular weight of 782.85 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate;osmium(2+);bis(2-pyridin-2-ylpyridine);trihydrate is sourced from PubChem (CID 139164757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).