cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)

C47H36FeN5O6Ru+ — CID 139258579

IUPACcyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.[Fe+2].[Ru+2].[c-]1c(-c2ccccn2)cc(-[c-]2cccc2)cc1-c1ccccn1.c1cc[cH-]c1
InChIInChI=1S/C21H17N3O6.C21H14N2.C5H5.Fe.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-8-16(7-1)17-13-18(20-9-3-5-11-22-20)15-19(14-17)21-10-4-6-12-23-21;1-2-4-5-3-1;;/h4-11H,1-3H3;1-14H;1-5H;;/q;-2;-1;2*+2
InChIKeyHVIQROODLPYKQG-UHFFFAOYSA-N
MW923.75 g/mol
LogP8.96
Rot. Bonds8

About cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)

cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+) (PubChem CID 139258579) has the molecular formula C47H36FeN5O6Ru+ and a molecular weight of 923.75 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)
PubChem CID139258579
Molecular FormulaC47H36FeN5O6Ru+
Molecular Weight923.75 g/mol
Exact Mass924.11
IUPAC Namecyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.[Fe+2].[Ru+2].[c-]1c(-c2ccccn2)cc(-[c-]2cccc2)cc1-c1ccccn1.c1cc[cH-]c1
InChIInChI=1S/C21H17N3O6.C21H14N2.C5H5.Fe.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-8-16(7-1)17-13-18(20-9-3-5-11-22-20)15-19(14-17)21-10-4-6-12-23-21;1-2-4-5-3-1;;/h4-11H,1-3H3;1-14H;1-5H;;/q;-2;-1;2*+2
InChIKeyHVIQROODLPYKQG-UHFFFAOYSA-N
XLogP8.96
TPSA143.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.75
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
3,5-Bis((bis(2-pyridylmethyl)amino)methyl)benzoic acid
CID 66690508
Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
Ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate
CID 2762750
Dibutyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 10665958
Methyl [2,2'-bipyridine]-4-carboxylate
CID 10727356

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+) (CID 139258579) is cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+) is COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)ccn3)n2)c1.[Fe+2].[Ru+2].[c-]1c(-c2ccccn2)cc(-[c-]2cccc2)cc1-c1ccccn1.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)?
The InChIKey is HVIQROODLPYKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6.C21H14N2.C5H5.Fe.Ru/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2;1-2-8-16(7-1)17-13-18(20-9-3-5-11-22-20)15-19(14-17)21-10-4-6-12-23-21;1-2-4-5-3-1;;/h4-11H,1-3H3;1-14H;1-5H;;/q;-2;-1;2*+2.
What are the key properties of cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)?
cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+) has a molecular weight of 923.75 g/mol, XLogP of 8.96, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+) is sourced from PubChem (CID 139258579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).