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

C60H56N6O12RuS6 — CID 58184837

IUPAC2-(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
SMILESCCCCCCc1sc(-c2sc(-c3ccnc(-c4cc(-c5sc(-c6sc(CCCCCC)c7c6OCCO7)c6c5OCCO6)ccn4)c3)c3c2OCCO3)c2c1OCCO2.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C46H48N2O8S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-31-33-35(51-19-17-49-33)43(57-31)45-39-37(53-21-23-55-39)41(59-45)27-13-15-47-29(25-27)30-26-28(14-16-48-30)42-38-40(56-24-22-54-38)46(60-42)44-36-34(50-18-20-52-36)32(58-44)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;/h13-16,25-26H,3-12,17-24H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
InChIKeyPHVQPVXPWZWTPL-UHFFFAOYSA-N
MW1346.61 g/mol
LogP15.08
Rot. Bonds19

About 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

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 (PubChem CID 58184837) has the molecular formula C60H56N6O12RuS6 and a molecular weight of 1346.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID58184837
Molecular FormulaC60H56N6O12RuS6
Molecular Weight1346.61 g/mol
Exact Mass1346.13
IUPAC Name2-(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
SMILESCCCCCCc1sc(-c2sc(-c3ccnc(-c4cc(-c5sc(-c6sc(CCCCCC)c7c6OCCO7)c6c5OCCO6)ccn4)c3)c3c2OCCO3)c2c1OCCO2.O=COc1ccnc(-c2cc(C(=O)O)ccn2)c1.[N-]=C=S.[N-]=C=S.[Ru+2]
InChIInChI=1S/C46H48N2O8S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-31-33-35(51-19-17-49-33)43(57-31)45-39-37(53-21-23-55-39)41(59-45)27-13-15-47-29(25-27)30-26-28(14-16-48-30)42-38-40(56-24-22-54-38)46(60-42)44-36-34(50-18-20-52-36)32(58-44)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;/h13-16,25-26H,3-12,17-24H2,1-2H3;1-7H,(H,16,17);;;/q;;2*-1;+2
InChIKeyPHVQPVXPWZWTPL-UHFFFAOYSA-N
XLogP15.08
TPSA233.60 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001346.61
LogP ≤ 515.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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-[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 with MolForge

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Related Compounds

Cis-bis(thiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylic acid)(4,4'-bis(phexyloxystyryl)-2,2'-bipyridine)ruthenium(II)
CID 155905579
4-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648732
4-[(E)-2-[5-(2,4-dimethoxyphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140701055
2-[4-Formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140822220
2-[4-Formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;5-(5-propoxythiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140822265
[(1Z,3E)-3-carboxy-1-[4-carboxy-6-[4-[5-[7-(N-phenylanilino)-2,3,7,7a-tetrahydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-2-pyridinyl]penta-1,3-dienyl]azanide;ruthenium(3+);[4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobutyl]azanide;isothiocyanate
CID 144994657
2-(4-carboxy-2H-pyridin-1-id-6-yl)-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-[(E)-2-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145051348
2-(4-carboxy-2-pyridinyl)-6-[4-[5-[5-(N-cyclohexa-1,3-dien-1-ylanilino)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]furan-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 145054898
2,6-Bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155790
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
2,6-Bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155851
2,6-Bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);7-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-thiol;thiocyanate
CID 145155883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1sc(-c2sc(-c3ccnc(-c4cc(-c5sc(-c6sc(CCCCCC)c7c6OCCO7)c6c5OCCO6)ccn4)c3)c3c2OCCO3)c2c1OCCO2.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-[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?
The InChIKey is PHVQPVXPWZWTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2O8S4.C12H8N2O4.2CNS.Ru/c1-3-5-7-9-11-31-33-35(51-19-17-49-33)43(57-31)45-39-37(53-21-23-55-39)41(59-45)27-13-15-47-29(25-27)30-26-28(14-16-48-30)42-38-40(56-24-22-54-38)46(60-42)44-36-34(50-18-20-52-36)32(58-44)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;/h13-16,25-26H,3-12,17-24H2,1-2H3;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-[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?
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 has a molecular weight of 1346.61 g/mol, XLogP of 15.08, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58184837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).