2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate

C50H54F3N7O2RuS3 — CID 140655790

IUPAC2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate
SMILESCCCCCCc1sc2c(CCCCCC)c(-c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)sc2c1CCCCCC.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C33H43F3N3S2.C16H11N3O2.CNS.Ru/c1-4-7-10-13-16-24-28(18-15-12-9-6-3)40-32-25(17-14-11-8-5-2)30(41-31(24)32)23-19-20-37-26(21-23)27-22-29(39-38-27)33(34,35)36;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h19-22H,4-18H2,1-3H3;1-10H,(H,20,21);;/q-1;;-1;+2
InChIKeyVLOJFIXSYIIGJY-UHFFFAOYSA-N
MW1039.29 g/mol
LogP14.99
Rot. Bonds20

About 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate

2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate (PubChem CID 140655790) has the molecular formula C50H54F3N7O2RuS3 and a molecular weight of 1039.29 g/mol. Its IUPAC name is 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate.

Molecular Properties

Compound Name2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate
PubChem CID140655790
Molecular FormulaC50H54F3N7O2RuS3
Molecular Weight1039.29 g/mol
Exact Mass1039.25
IUPAC Name2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate
SMILESCCCCCCc1sc2c(CCCCCC)c(-c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)sc2c1CCCCCC.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C33H43F3N3S2.C16H11N3O2.CNS.Ru/c1-4-7-10-13-16-24-28(18-15-12-9-6-3)40-32-25(17-14-11-8-5-2)30(41-31(24)32)23-19-20-37-26(21-23)27-22-29(39-38-27)33(34,35)36;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h19-22H,4-18H2,1-3H3;1-10H,(H,20,21);;/q-1;;-1;+2
InChIKeyVLOJFIXSYIIGJY-UHFFFAOYSA-N
XLogP14.99
TPSA138.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.29
LogP ≤ 514.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

Cis-bis(isothiocyanato)(2,2 inverted exclamation marka-bipyridyl-4,4 inverted exclamation marka-dicarboxylato)(4,4 inverted exclamation marka-bis(5-hexylthiophen-2-yl)-2,2 inverted exclamation marka-bipyridyl)ruthenium(II)
CID 58489256
Cis-Bis(isothiocyanato)(2,2'-bipyridyl-4,4'-dicarboxylato)(4,4'-bis(5-(hexylthio)thiophen-2-yl)-2,2'-bipyridyl)ruthenium(II)
CID 155896514
Diethyl 6-[4,5-bis(ethoxycarbonyl)-2-pyridinyl]pyridine-3,4-dicarboxylate;hexane;bis(4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);ruthenium(2+)
CID 139142022
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;chlororuthenium(1+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57937090
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 57937094
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510475
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
4-(10-Hexyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648699
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;methyl 2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylate;ruthenium(2+);isothiocyanate
CID 140648705
4-[(E)-2-(5-hexylthiophen-2-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 140648712
4-[(E)-2-(5-hexylfuran-2-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 140648715
4-(5-Hept-1-ynylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140648718

Frequently Asked Questions

What is the IUPAC name of 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate?
The IUPAC name of 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate (CID 140655790) is 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate.
What is the SMILES notation for 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate?
The canonical SMILES for 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate is CCCCCCc1sc2c(CCCCCC)c(-c3ccnc(-c4cc(C(F)(F)F)n[n-]4)c3)sc2c1CCCCCC.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate?
The InChIKey is VLOJFIXSYIIGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N3S2.C16H11N3O2.CNS.Ru/c1-4-7-10-13-16-24-28(18-15-12-9-6-3)40-32-25(17-14-11-8-5-2)30(41-31(24)32)23-19-20-37-26(21-23)27-22-29(39-38-27)33(34,35)36;20-16(21)11-7-9-18-15(10-11)14-6-3-5-13(19-14)12-4-1-2-8-17-12;2-1-3;/h19-22H,4-18H2,1-3H3;1-10H,(H,20,21);;/q-1;;-1;+2.
What are the key properties of 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate?
2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate has a molecular weight of 1039.29 g/mol, XLogP of 14.99, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-4-(2,3,6-trihexylthieno[3,2-b]thiophen-5-yl)pyridine;isothiocyanate is sourced from PubChem (CID 140655790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).