2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

C52H48N6O8RuS6 — CID 58184835

IUPAC2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCc1sc2sc(-c3ccnc(-c4cc(-c5sc6sc(CCCCCC)c7c6c5OCCO7)ccn4)c3)c3c2c1OCCO3.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C38H40N2O4S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-27-31-29-33(43-19-17-41-31)35(47-37(29)45-27)23-13-15-39-25(21-23)26-22-24(14-16-40-26)36-34-30-32(42-18-20-44-34)28(46-38(30)48-36)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-16,21-22H,3-12,17-20H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
InChIKeyMHOZHXCBHUHZCZ-UHFFFAOYSA-N
MW1178.46 g/mol
LogP14.51
Rot. Bonds17

About 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate

2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (PubChem CID 58184835) has the molecular formula C52H48N6O8RuS6 and a molecular weight of 1178.46 g/mol. Its IUPAC name is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.

Molecular Properties

Compound Name2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
PubChem CID58184835
Molecular FormulaC52H48N6O8RuS6
Molecular Weight1178.46 g/mol
Exact Mass1178.09
IUPAC Name2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
SMILESCCCCCCc1sc2sc(-c3ccnc(-c4cc(-c5sc6sc(CCCCCC)c7c6c5OCCO7)ccn4)c3)c3c2c1OCCO3.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C38H40N2O4S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-27-31-29-33(43-19-17-41-31)35(47-37(29)45-27)23-13-15-39-25(21-23)26-22-24(14-16-40-26)36-34-30-32(42-18-20-44-34)28(46-38(30)48-36)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-16,21-22H,3-12,17-20H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
InChIKeyMHOZHXCBHUHZCZ-UHFFFAOYSA-N
XLogP14.51
TPSA196.68 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.46
LogP ≤ 514.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The IUPAC name of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate (CID 58184835) is 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate.
What is the SMILES notation for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The canonical SMILES for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is CCCCCCc1sc2sc(-c3ccnc(-c4cc(-c5sc6sc(CCCCCC)c7c6c5OCCO7)ccn4)c3)c3c2c1OCCO3.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
The InChIKey is MHOZHXCBHUHZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O4S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-27-31-29-33(43-19-17-41-31)35(47-37(29)45-27)23-13-15-39-25(21-23)26-22-24(14-16-40-26)36-34-30-32(42-18-20-44-34)28(46-38(30)48-36)12-10-8-6-4-2;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-16,21-22H,3-12,17-20H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2.
What are the key properties of 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate?
2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate has a molecular weight of 1178.46 g/mol, XLogP of 14.51, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-[4-(6-hexyl-8,11-dioxa-3,5-dithiatricyclo[5.4.1.04,12]dodeca-1,4(12),6-trien-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate is sourced from PubChem (CID 58184835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).