7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

C53H46N8O6RuS2 — CID 58130112

IUPAC7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCCN(CC)c1ccc2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc6ccc(N(CC)CC)cc6oc5=O)ccn4)c3)c(=O)oc2c1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C40H38N4O4.C11H8N2O2.2CNS.Ru/c1-5-43(6-2)33-15-13-29-23-31(39(45)47-37(29)25-33)11-9-27-17-19-41-35(21-27)36-22-28(18-20-42-36)10-12-32-24-30-14-16-34(44(7-3)8-4)26-38(30)48-40(32)46;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h9-26H,5-8H2,1-4H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b11-9+,12-10+;;;;
InChIKeyRIIPAYWETMZLDM-GETIWUENSA-N
MW1056.20 g/mol
LogP11.55
Rot. Bonds13

About 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate

7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (PubChem CID 58130112) has the molecular formula C53H46N8O6RuS2 and a molecular weight of 1056.20 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
PubChem CID58130112
Molecular FormulaC53H46N8O6RuS2
Molecular Weight1056.20 g/mol
Exact Mass1056.20
IUPAC Name7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
SMILESCCN(CC)c1ccc2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc6ccc(N(CC)CC)cc6oc5=O)ccn4)c3)c(=O)oc2c1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C40H38N4O4.C11H8N2O2.2CNS.Ru/c1-5-43(6-2)33-15-13-29-23-31(39(45)47-37(29)25-33)11-9-27-17-19-41-35(21-27)36-22-28(18-20-42-36)10-12-32-24-30-14-16-34(44(7-3)8-4)26-38(30)48-40(32)46;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h9-26H,5-8H2,1-4H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b11-9+,12-10+;;;;
InChIKeyRIIPAYWETMZLDM-GETIWUENSA-N
XLogP11.55
TPSA200.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.20
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate with MolForge

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Related Compounds

Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
Bis[(mu-O,O'-salicylato)(1,10-phenanthroline)copper(II)], acetylsalicylic acid solvate, diaqua solvate
CID 139056948
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 20606336
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[4-(hydroxymethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 21058887
7-(Dipropylamino)-3-[5-[5-[6-(2-oxochromen-3-yl)-2-pyridinyl]pyrazin-2-yl]pyrazin-2-yl]chromen-2-one
CID 57628540
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-dibenzofuran-3-yl-2-(4-dibenzofuran-3-yl-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 57683602
Sodium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;2-[4-(oxomethoxy)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 57773960
4,7-Diphenyl-1,10-phenanthroline;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58089474
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);isothiocyanate;thiocyanate
CID 58130984
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-phenylethenyl]-2-[4-[(E)-2-phenylethenyl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 58174941
4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-[4-[(E)-2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]ethenyl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 58174943
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate
CID 58174948

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate (CID 58130112) is 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is CCN(CC)c1ccc2cc(/C=C/c3ccnc(-c4cc(/C=C/c5cc6ccc(N(CC)CC)cc6oc5=O)ccn4)c3)c(=O)oc2c1.O=C(O)c1ccnc(-c2ccccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
The InChIKey is RIIPAYWETMZLDM-GETIWUENSA-N. The full InChI is InChI=1S/C40H38N4O4.C11H8N2O2.2CNS.Ru/c1-5-43(6-2)33-15-13-29-23-31(39(45)47-37(29)25-33)11-9-27-17-19-41-35(21-27)36-22-28(18-20-42-36)10-12-32-24-30-14-16-34(44(7-3)8-4)26-38(30)48-40(32)46;14-11(15)8-4-6-13-10(7-8)9-3-1-2-5-12-9;2*2-1-3;/h9-26H,5-8H2,1-4H3;1-7H,(H,14,15);;;/q;;2*-1;+2/b11-9+,12-10+;;;;.
What are the key properties of 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate?
7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate has a molecular weight of 1056.20 g/mol, XLogP of 11.55, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-[2-[4-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]chromen-2-one;2-pyridin-2-ylpyridine-4-carboxylic acid;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58130112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).