pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))

C72H59N21O4Ru2 — CID 139158044

IUPACpentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[Ru+2].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C11H8N4O2.4C10H8N2.5C2H3N.2Ru/c2*16-11(17)9-8(12-5-13-9)10-14-6-3-1-2-4-7(6)15-10;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;5*1-2-3;;/h2*1-5,16-17H,(H,14,15);4*1-8H;5*1H3;;/q;;;;;;;;;;;2*+2/p-4
InChIKeyBXWVSJWCDSEKHP-UHFFFAOYSA-J
MW1484.55 g/mol
LogP9.79
Rot. Bonds6

About pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))

pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+)) (PubChem CID 139158044) has the molecular formula C72H59N21O4Ru2 and a molecular weight of 1484.55 g/mol. Its IUPAC name is pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+)).

Molecular Properties

Compound Namepentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))
PubChem CID139158044
Molecular FormulaC72H59N21O4Ru2
Molecular Weight1484.55 g/mol
Exact Mass1485.31
IUPAC Namepentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[Ru+2].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C11H8N4O2.4C10H8N2.5C2H3N.2Ru/c2*16-11(17)9-8(12-5-13-9)10-14-6-3-1-2-4-7(6)15-10;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;5*1-2-3;;/h2*1-5,16-17H,(H,14,15);4*1-8H;5*1H3;;/q;;;;;;;;;;;2*+2/p-4
InChIKeyBXWVSJWCDSEKHP-UHFFFAOYSA-J
XLogP9.79
TPSA421.11 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds6
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.55
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

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-[(2R,6S)-1-ethyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1-[(1-propan-2-ylpiperidin-4-yl)methyl]benzimidazole;2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzimidazole;1-[(1-methylpiperidin-4-yl)methyl]-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]benzimidazole;2-[(2R,6S)-6-(3-methyl-2-pyridinyl)-1-(2-pyridin-2-ylethyl)piperidin-2-yl]-1H-benzimidazole
CID 161965105
[ppy2IrNH]+Br-
CID 73330352
[ppy2IrNH]+I-
CID 73330357
[ppy2IrNH]+Cl-
CID 73330358
CID 139036879
CID 139036879
Bis(2,2'-bipyridine)[2-(2-pyridyl)-1H-benzimidazol-1-yl]ruthenium(II) perchlorate acetonitrile solvate monohydrate
CID 139069200
Tris[2,5-bis(1H-benzimidazol-2-yl)pyridinato-kappa^2^N^1^,N^2^]cobalt(III) dihydrate
CID 139069314

Frequently Asked Questions

What is the IUPAC name of pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))?
The IUPAC name of pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+)) (CID 139158044) is pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+)).
What is the SMILES notation for pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))?
The canonical SMILES for pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+)) is CC#N.CC#N.CC#N.CC#N.CC#N.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[O-]C([O-])=C1N=CN=C1c1nc2ccccc2[nH]1.[Ru+2].[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))?
The InChIKey is BXWVSJWCDSEKHP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C11H8N4O2.4C10H8N2.5C2H3N.2Ru/c2*16-11(17)9-8(12-5-13-9)10-14-6-3-1-2-4-7(6)15-10;4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;5*1-2-3;;/h2*1-5,16-17H,(H,14,15);4*1-8H;5*1H3;;/q;;;;;;;;;;;2*+2/p-4.
What are the key properties of pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+))?
pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+)) has a molecular weight of 1484.55 g/mol, XLogP of 9.79, 6 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(acetonitrile);bis([5-(1H-benzimidazol-2-yl)imidazol-4-ylidene]methanediolate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+)) is sourced from PubChem (CID 139158044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).