4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

C78H72N6O8RuS4 — CID 58289172

IUPAC4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-c3sc(-c4ccnc(-c5cc(-c6sc(-c7ccc8c(c7)C(CCCC)(CCCC)c7ccccc7-8)c7c6OCCO7)ccn5)c4)c4c3OCCO4)cc21.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C64H64N2O4S2.C12H8N2O4.CHNS.CNS.Ru/c1-5-9-27-63(28-10-6-2)49-19-15-13-17-45(49)47-23-21-41(37-51(47)63)59-55-57(69-35-33-67-55)61(71-59)43-25-31-65-53(39-43)54-40-44(26-32-66-54)62-58-56(68-34-36-70-58)60(72-62)42-22-24-48-46-18-14-16-20-50(46)64(29-11-7-3,30-12-8-4)52(48)38-42;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-26,31-32,37-40H,5-12,27-30,33-36H2,1-4H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
InChIKeyZQAZJCXSHOPVSV-UHFFFAOYSA-M
MW1450.81 g/mol
LogP19.82
Rot. Bonds21

About 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate

4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (PubChem CID 58289172) has the molecular formula C78H72N6O8RuS4 and a molecular weight of 1450.81 g/mol. Its IUPAC name is 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.

Molecular Properties

Compound Name4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
PubChem CID58289172
Molecular FormulaC78H72N6O8RuS4
Molecular Weight1450.81 g/mol
Exact Mass1450.33
IUPAC Name4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-c3sc(-c4ccnc(-c5cc(-c6sc(-c7ccc8c(c7)C(CCCC)(CCCC)c7ccccc7-8)c7c6OCCO7)ccn5)c4)c4c3OCCO4)cc21.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C64H64N2O4S2.C12H8N2O4.CHNS.CNS.Ru/c1-5-9-27-63(28-10-6-2)49-19-15-13-17-45(49)47-23-21-41(37-51(47)63)59-55-57(69-35-33-67-55)61(71-59)43-25-31-65-53(39-43)54-40-44(26-32-66-54)62-58-56(68-34-36-70-58)60(72-62)42-22-24-48-46-18-14-16-20-50(46)64(29-11-7-3,30-12-8-4)52(48)38-42;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-26,31-32,37-40H,5-12,27-30,33-36H2,1-4H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1
InChIKeyZQAZJCXSHOPVSV-UHFFFAOYSA-M
XLogP19.82
TPSA198.17 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.81
LogP ≤ 519.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate with MolForge

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Related Compounds

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]but-1-enyl]azanide;thiocyanate
CID 145155795
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(7-ethoxy-9,9-diethylfluoren-2-yl)-2-[4-(7-ethoxy-9,9-diethylfluoren-2-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 57683598
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-Formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-[4-(2-hexylthieno[3,2-b]thiophen-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 58184829
2-(4-Formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-(2-hexylthieno[3,2-b]furan-5-yl)-2-[4-(2-hexylthieno[3,2-b]furan-5-yl)-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 58184832
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
2-(4-Formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;4-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[4-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]pyridine;ruthenium(2+);diisothiocyanate
CID 58184837
2-(4-Formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-[4-(5-spiro[cyclohexane-1,9'-fluorene]-2'-ylthiophen-2-yl)-2-pyridinyl]pyridine;isothiocyanate;thiocyanate
CID 58289159
2-[4-[5-(9,9-Dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-phenylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289161
2-[4-[5-[5-(9,9-Dimethylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289166
4-[5-(9,9-Dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridin-2-ylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289168
2-[4-[5-(9,9-Dimethylfluoren-2-yl)thiophen-2-yl]-2-pyridinyl]-4-methylpyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate
CID 58289170

Frequently Asked Questions

What is the IUPAC name of 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The IUPAC name of 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate (CID 58289172) is 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate.
What is the SMILES notation for 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The canonical SMILES for 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is CCCCC1(CCCC)c2ccccc2-c2ccc(-c3sc(-c4ccnc(-c5cc(-c6sc(-c7ccc8c(c7)C(CCCC)(CCCC)c7ccccc7-8)c7c6OCCO7)ccn5)c4)c4c3OCCO4)cc21.N#C[S-].O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
The InChIKey is ZQAZJCXSHOPVSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C64H64N2O4S2.C12H8N2O4.CHNS.CNS.Ru/c1-5-9-27-63(28-10-6-2)49-19-15-13-17-45(49)47-23-21-41(37-51(47)63)59-55-57(69-35-33-67-55)61(71-59)43-25-31-65-53(39-43)54-40-44(26-32-66-54)62-58-56(68-34-36-70-58)60(72-62)42-22-24-48-46-18-14-16-20-50(46)64(29-11-7-3,30-12-8-4)52(48)38-42;15-7-18-9-2-4-14-11(6-9)10-5-8(12(16)17)1-3-13-10;2*2-1-3;/h13-26,31-32,37-40H,5-12,27-30,33-36H2,1-4H3;1-7H,(H,16,17);3H;;/q;;;-1;+2/p-1.
What are the key properties of 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate?
4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate has a molecular weight of 1450.81 g/mol, XLogP of 19.82, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[4-[7-(9,9-dibutylfluoren-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]pyridine;2-(4-formyloxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate;thiocyanate is sourced from PubChem (CID 58289172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).