3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate

C48H54N8O4RuS2 — CID 59449426

IUPAC3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate
SMILESCCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.N#CC(=Cc1ccnc(-c2cc(/C=C(\C#N)C(=O)O)ccn2)c1)C(=O)O.N#C[S-].[N-]=C=S.[Ru+2]
InChIInChI=1S/C28H44N2.C18H10N4O4.CHNS.CNS.Ru/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;19-9-13(17(23)24)5-11-1-3-21-15(7-11)16-8-12(2-4-22-16)6-14(10-20)18(25)26;2*2-1-3;/h19-24H,3-18H2,1-2H3;1-8H,(H,23,24)(H,25,26);3H;;/q;;;-1;+2/p-1/b;13-5+,14-6?;;;
InChIKeyXZMJWYPMRJNIMM-LNIGUASISA-M
MW972.22 g/mol
LogP11.53
Rot. Bonds22

About 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate

3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 59449426) has the molecular formula C48H54N8O4RuS2 and a molecular weight of 972.22 g/mol. Its IUPAC name is 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

Compound Name3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate
PubChem CID59449426
Molecular FormulaC48H54N8O4RuS2
Molecular Weight972.22 g/mol
Exact Mass972.28
IUPAC Name3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate
SMILESCCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.N#CC(=Cc1ccnc(-c2cc(/C=C(\C#N)C(=O)O)ccn2)c1)C(=O)O.N#C[S-].[N-]=C=S.[Ru+2]
InChIInChI=1S/C28H44N2.C18H10N4O4.CHNS.CNS.Ru/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;19-9-13(17(23)24)5-11-1-3-21-15(7-11)16-8-12(2-4-22-16)6-14(10-20)18(25)26;2*2-1-3;/h19-24H,3-18H2,1-2H3;1-8H,(H,23,24)(H,25,26);3H;;/q;;;-1;+2/p-1/b;13-5+,14-6?;;;
InChIKeyXZMJWYPMRJNIMM-LNIGUASISA-M
XLogP11.53
TPSA219.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.22
LogP ≤ 511.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate with MolForge

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Launch Full Analysis

Related Compounds

4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
4-docosylpyridine-2-carboxylic acid
CID 174759337
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-(4-hexadecyl-2-pyridinyl)-4-methylpyridine
CID 12820693
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 72579962

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate?
The IUPAC name of 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate (CID 59449426) is 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate.
What is the SMILES notation for 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate?
The canonical SMILES for 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate is CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.N#CC(=Cc1ccnc(-c2cc(/C=C(\C#N)C(=O)O)ccn2)c1)C(=O)O.N#C[S-].[N-]=C=S.[Ru+2].
What is the InChIKey of 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate?
The InChIKey is XZMJWYPMRJNIMM-LNIGUASISA-M. The full InChI is InChI=1S/C28H44N2.C18H10N4O4.CHNS.CNS.Ru/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;19-9-13(17(23)24)5-11-1-3-21-15(7-11)16-8-12(2-4-22-16)6-14(10-20)18(25)26;2*2-1-3;/h19-24H,3-18H2,1-2H3;1-8H,(H,23,24)(H,25,26);3H;;/q;;;-1;+2/p-1/b;13-5+,14-6?;;;.
What are the key properties of 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate?
3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 972.22 g/mol, XLogP of 11.53, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(E)-2-carboxy-2-cyanoethenyl]-2-pyridinyl]-4-pyridinyl]-2-cyanoprop-2-enoic acid;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 59449426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).