2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C40H34F3N7O7RuS — CID 145155849

IUPAC2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)o1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C21H23F3N3O.C18H11N3O6.CNS.Ru/c1-2-3-4-5-6-7-8-16-10-12-19(28-16)15-9-11-17(25-14-15)18-13-20(27-26-18)21(22,23)24;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h9-14H,2-8H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
InChIKeyUARDTUYVOFNPDN-UHFFFAOYSA-N
MW914.88 g/mol
LogP9.24
Rot. Bonds14

About 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 145155849) has the molecular formula C40H34F3N7O7RuS and a molecular weight of 914.88 g/mol. Its IUPAC name is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID145155849
Molecular FormulaC40H34F3N7O7RuS
Molecular Weight914.88 g/mol
Exact Mass915.12
IUPAC Name2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)o1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C21H23F3N3O.C18H11N3O6.CNS.Ru/c1-2-3-4-5-6-7-8-16-10-12-19(28-16)15-9-11-17(25-14-15)18-13-20(27-26-18)21(22,23)24;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h9-14H,2-8H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2
InChIKeyUARDTUYVOFNPDN-UHFFFAOYSA-N
XLogP9.24
TPSA225.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.88
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 145155849) is 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)n[n-]3)nc2)o1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is UARDTUYVOFNPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N3O.C18H11N3O6.CNS.Ru/c1-2-3-4-5-6-7-8-16-10-12-19(28-16)15-9-11-17(25-14-15)18-13-20(27-26-18)21(22,23)24;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;2-1-3;/h9-14H,2-8H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);;/q-1;;-1;+2.
What are the key properties of 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 914.88 g/mol, XLogP of 9.24, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-octylfuran-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 145155849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).