2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate

C44H30N6O6RuS2 — CID 58089466

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate
SMILESCc1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(C(=O)O)cc4)ccnc23)cc1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H22N2O2.C12H8N2O4.CHNS.CNS.Ru/c1-20-2-4-21(5-3-20)6-10-23-16-18-31-28-26(23)14-15-27-24(17-19-32-29(27)28)11-7-22-8-12-25(13-9-22)30(33)34;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2-19H,1H3,(H,33,34);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1/b10-6+,11-7+;;;;
InChIKeyPHISFPWQULTWOU-JOPSTGHJSA-M
MW903.96 g/mol
LogP9.34
Rot. Bonds8

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58089466) has the molecular formula C44H30N6O6RuS2 and a molecular weight of 903.96 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate
PubChem CID58089466
Molecular FormulaC44H30N6O6RuS2
Molecular Weight903.96 g/mol
Exact Mass904.07
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate
SMILESCc1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(C(=O)O)cc4)ccnc23)cc1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C30H22N2O2.C12H8N2O4.CHNS.CNS.Ru/c1-20-2-4-21(5-3-20)6-10-23-16-18-31-28-26(23)14-15-27-24(17-19-32-29(27)28)11-7-22-8-12-25(13-9-22)30(33)34;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2-19H,1H3,(H,33,34);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1/b10-6+,11-7+;;;;
InChIKeyPHISFPWQULTWOU-JOPSTGHJSA-M
XLogP9.34
TPSA209.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.96
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-Carboxydipyrido[3,2-a:2',3'-c]phenazine
CID 11221079
1,10-Phenanthroline-4,7-dicarboxylic acid
CID 12011615
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
Iron(II) phenanthrolinate
CID 14491537
3-(1,10-Phenanthrolin-2-yl)phthalic acid
CID 90981152
ZINC phenanthrolinate
CID 129680858
Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Iron(III) tris-(1,10-phenanthrolinate)
CID 129761151
Ruthenium phenanthrolinate
CID 129801043
Cadmium phenanthrolinate
CID 129818634
Cobalt(II) phenanthroline-benzoate
CID 129865376

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58089466) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate is Cc1ccc(/C=C/c2ccnc3c2ccc2c(/C=C/c4ccc(C(=O)O)cc4)ccnc23)cc1.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The InChIKey is PHISFPWQULTWOU-JOPSTGHJSA-M. The full InChI is InChI=1S/C30H22N2O2.C12H8N2O4.CHNS.CNS.Ru/c1-20-2-4-21(5-3-20)6-10-23-16-18-31-28-26(23)14-15-27-24(17-19-32-29(27)28)11-7-22-8-12-25(13-9-22)30(33)34;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2-19H,1H3,(H,33,34);1-6H,(H,15,16)(H,17,18);3H;;/q;;;-1;+2/p-1/b10-6+,11-7+;;;;.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 903.96 g/mol, XLogP of 9.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[(E)-2-[7-[(E)-2-(4-methylphenyl)ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]benzoic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58089466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).