[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate

C54H45F3N8O6RuS3 — CID 153445682

IUPAC[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1cc(-c2nccc3cc(OC=O)sc23)nc(-c2nccc3cc(OC=O)sc23)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C31H34F3N4.C22H11N3O6S2.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;2-1-3;/h11-22H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2
InChIKeyTUZDAINMTRYLBM-UHFFFAOYSA-N
MW1156.27 g/mol
LogP13.95
Rot. Bonds20

About [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate

[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate (PubChem CID 153445682) has the molecular formula C54H45F3N8O6RuS3 and a molecular weight of 1156.27 g/mol. Its IUPAC name is [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate
PubChem CID153445682
Molecular FormulaC54H45F3N8O6RuS3
Molecular Weight1156.27 g/mol
Exact Mass1156.16
IUPAC Name[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1cc(-c2nccc3cc(OC=O)sc23)nc(-c2nccc3cc(OC=O)sc23)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C31H34F3N4.C22H11N3O6S2.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;2-1-3;/h11-22H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2
InChIKeyTUZDAINMTRYLBM-UHFFFAOYSA-N
XLogP13.95
TPSA182.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.27
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate?
The IUPAC name of [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate (CID 153445682) is [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate?
The canonical SMILES for [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate is CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)cc1.O=COc1cc(-c2nccc3cc(OC=O)sc23)nc(-c2nccc3cc(OC=O)sc23)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate?
The InChIKey is TUZDAINMTRYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N4.C22H11N3O6S2.CNS.Ru/c1-3-5-7-9-23-11-15-25(16-12-23)38(26-17-13-24(14-18-26)10-8-6-4-2)27-19-20-35-28(21-27)29-22-30(37-36-29)31(32,33)34;26-9-29-14-7-15(19-21-12(1-3-23-19)5-17(32-21)30-10-27)25-16(8-14)20-22-13(2-4-24-20)6-18(33-22)31-11-28;2-1-3;/h11-22H,3-10H2,1-2H3;1-11H;;/q-1;;-1;+2.
What are the key properties of [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate?
[2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate has a molecular weight of 1156.27 g/mol, XLogP of 13.95, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(2-formyloxythieno[2,3-c]pyridin-7-yl)-4-pyridinyl] formate;N,N-bis(4-pentylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-4-amine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153445682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).