[2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C49H30F3N7O4RuS2 — CID 140780326

IUPAC[2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCc1cccc(C)c1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4ccc5sc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C31H17N3O4S.C17H13F3N3.CNS.Ru/c35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;1-10-4-3-5-11(2)16(10)12-6-7-21-13(8-12)14-9-15(23-22-14)17(18,19)20;2-1-3;/h1-4,7-19H;3-9H,1-2H3;;/q;2*-1;+2
InChIKeyXWOWQQUPLCNHPV-UHFFFAOYSA-N
MW1003.02 g/mol
LogP11.10
Rot. Bonds8

About [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140780326) has the molecular formula C49H30F3N7O4RuS2 and a molecular weight of 1003.02 g/mol. Its IUPAC name is [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name[2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID140780326
Molecular FormulaC49H30F3N7O4RuS2
Molecular Weight1003.02 g/mol
Exact Mass1003.08
IUPAC Name[2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCc1cccc(C)c1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4ccc5sc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C31H17N3O4S.C17H13F3N3.CNS.Ru/c35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;1-10-4-3-5-11(2)16(10)12-6-7-21-13(8-12)14-9-15(23-22-14)17(18,19)20;2-1-3;/h1-4,7-19H;3-9H,1-2H3;;/q;2*-1;+2
InChIKeyXWOWQQUPLCNHPV-UHFFFAOYSA-N
XLogP11.10
TPSA153.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.02
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140780326) is [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is Cc1cccc(C)c1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(C#Cc4ccc5sc6ccccc6c5c4)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is XWOWQQUPLCNHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N3O4S.C17H13F3N3.CNS.Ru/c35-18-37-22-10-12-33-27(15-22)29-17-23(38-19-36)16-28(34-29)26-14-21(9-11-32-26)6-5-20-7-8-31-25(13-20)24-3-1-2-4-30(24)39-31;1-10-4-3-5-11(2)16(10)12-6-7-21-13(8-12)14-9-15(23-22-14)17(18,19)20;2-1-3;/h1-4,7-19H;3-9H,1-2H3;;/q;2*-1;+2.
What are the key properties of [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
[2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 1003.02 g/mol, XLogP of 11.10, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[4-(2-dibenzothiophen-2-ylethynyl)-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate;4-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140780326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).