benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride

C145H185BCl2F4N4O25Ru-2 — CID 164951418

IUPACbenzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride
SMILESC.C=CCC(CC)(CC=C)C(=O)OCC.C=CCC(CC)(CC=C)C(=O)OCC.C=CCC(CC)(CC=C)C(=O)OCC.CCOC(=O)C1(CC)CC=CC1.CCOC(=O)C1(CC)CC=CC1.CCOC(=O)C1(CC)CC=CC1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.FB(F)F.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[F-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H17O.2C21H25N2.3C12H20O2.3C10H16O2.C7H6.6CO2.CH4.BF3.2ClH.FH.Ru/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;3*1-5-9-12(7-3,10-6-2)11(13)14-8-4;3*1-3-10(7-5-6-8-10)9(11)12-4-2;1-7-5-3-2-4-6-7;6*2-1-3;;2-1(3)4;;;;/h1-17H;2*7-13H,1-6H3;3*5-6H,1-2,7-10H2,3-4H3;3*5-6H,3-4,7-8H2,1-2H3;1-6H;;;;;;;1H4;;3*1H;/q+1;2*-1;;;;;;;;;;;;;;;;;;;+2/p-3
InChIKeyLWOJADCRWBMGHG-UHFFFAOYSA-K
MW2642.86 g/mol
LogP31.43
Rot. Bonds38

About benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride

benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride (PubChem CID 164951418) has the molecular formula C145H185BCl2F4N4O25Ru-2 and a molecular weight of 2642.86 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride
PubChem CID164951418
Molecular FormulaC145H185BCl2F4N4O25Ru-2
Molecular Weight2642.86 g/mol
Exact Mass2641.18
IUPAC Namebenzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride
SMILESC.C=CCC(CC)(CC=C)C(=O)OCC.C=CCC(CC)(CC=C)C(=O)OCC.C=CCC(CC)(CC=C)C(=O)OCC.CCOC(=O)C1(CC)CC=CC1.CCOC(=O)C1(CC)CC=CC1.CCOC(=O)C1(CC)CC=CC1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.FB(F)F.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[F-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C23H17O.2C21H25N2.3C12H20O2.3C10H16O2.C7H6.6CO2.CH4.BF3.2ClH.FH.Ru/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;3*1-5-9-12(7-3,10-6-2)11(13)14-8-4;3*1-3-10(7-5-6-8-10)9(11)12-4-2;1-7-5-3-2-4-6-7;6*2-1-3;;2-1(3)4;;;;/h1-17H;2*7-13H,1-6H3;3*5-6H,1-2,7-10H2,3-4H3;3*5-6H,3-4,7-8H2,1-2H3;1-6H;;;;;;;1H4;;3*1H;/q+1;2*-1;;;;;;;;;;;;;;;;;;;+2/p-3
InChIKeyLWOJADCRWBMGHG-UHFFFAOYSA-K
XLogP31.43
TPSA386.90 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002642.86
LogP ≤ 531.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride?
The IUPAC name of benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride (CID 164951418) is benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride.
What is the SMILES notation for benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride?
The canonical SMILES for benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride is C.C=CCC(CC)(CC=C)C(=O)OCC.C=CCC(CC)(CC=C)C(=O)OCC.C=CCC(CC)(CC=C)C(=O)OCC.CCOC(=O)C1(CC)CC=CC1.CCOC(=O)C1(CC)CC=CC1.CCOC(=O)C1(CC)CC=CC1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.FB(F)F.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[F-].c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride?
The InChIKey is LWOJADCRWBMGHG-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H17O.2C21H25N2.3C12H20O2.3C10H16O2.C7H6.6CO2.CH4.BF3.2ClH.FH.Ru/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;3*1-5-9-12(7-3,10-6-2)11(13)14-8-4;3*1-3-10(7-5-6-8-10)9(11)12-4-2;1-7-5-3-2-4-6-7;6*2-1-3;;2-1(3)4;;;;/h1-17H;2*7-13H,1-6H3;3*5-6H,1-2,7-10H2,3-4H3;3*5-6H,3-4,7-8H2,1-2H3;1-6H;;;;;;;1H4;;3*1H;/q+1;2*-1;;;;;;;;;;;;;;;;;;;+2/p-3.
What are the key properties of benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride?
benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride has a molecular weight of 2642.86 g/mol, XLogP of 31.43, 38 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride is sourced from PubChem (CID 164951418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).