bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate

C30H16N6O8RuS2 — CID 20811022

IUPACbis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C14H8N2O4.2CNS.Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;2*2-1-3;/h2*1-6H,(H,17,18)(H,19,20);;;/q;;2*-1;+2
InChIKeyVMSNUITWAHPDCJ-UHFFFAOYSA-N
MW753.70 g/mol
LogP5.67
Rot. Bonds4

About bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate

bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate (PubChem CID 20811022) has the molecular formula C30H16N6O8RuS2 and a molecular weight of 753.70 g/mol. Its IUPAC name is bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Namebis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate
PubChem CID20811022
Molecular FormulaC30H16N6O8RuS2
Molecular Weight753.70 g/mol
Exact Mass753.95
IUPAC Namebis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate
SMILESO=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/2C14H8N2O4.2CNS.Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;2*2-1-3;/h2*1-6H,(H,17,18)(H,19,20);;;/q;;2*-1;+2
InChIKeyVMSNUITWAHPDCJ-UHFFFAOYSA-N
XLogP5.67
TPSA245.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.70
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
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
Cadmium phenanthrolinate
CID 129818634
Cobalt(II) phenanthroline-benzoate
CID 129865376
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094

Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate?
The IUPAC name of bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate (CID 20811022) is bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate.
What is the SMILES notation for bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate?
The canonical SMILES for bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate is O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.O=C(O)c1ccnc2c1ccc1c(C(=O)O)ccnc12.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate?
The InChIKey is VMSNUITWAHPDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8N2O4.2CNS.Ru/c2*17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11;2*2-1-3;/h2*1-6H,(H,17,18)(H,19,20);;;/q;;2*-1;+2.
What are the key properties of bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate?
bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate has a molecular weight of 753.70 g/mol, XLogP of 5.67, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthroline-4,7-dicarboxylic acid);ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 20811022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).