(E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C37H29F3N10O2RuS2 — CID 140687348

IUPAC(E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]/C(=C/c1cc(-c2ncccn2)nc(-c2ncccn2)c1)C(=O)O.[N-]=C=S.[Ru+2]
InChIInChI=1S/C19H19F3N3S.C17H10N6O2.CNS.Ru/c1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;1-18-14(17(24)25)10-11-8-12(15-19-4-2-5-20-15)23-13(9-11)16-21-6-3-7-22-16;2-1-3;/h7-12H,2-6H2,1H3;2-10H,(H,24,25);;/q-1;;-1;+2/b;14-10+;;
InChIKeySTQRGRSSHVSUSQ-CQRLCLJESA-N
MW867.90 g/mol
LogP8.97
Rot. Bonds11

About (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

(E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140687348) has the molecular formula C37H29F3N10O2RuS2 and a molecular weight of 867.90 g/mol. Its IUPAC name is (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name(E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID140687348
Molecular FormulaC37H29F3N10O2RuS2
Molecular Weight867.90 g/mol
Exact Mass868.09
IUPAC Name(E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]/C(=C/c1cc(-c2ncccn2)nc(-c2ncccn2)c1)C(=O)O.[N-]=C=S.[Ru+2]
InChIInChI=1S/C19H19F3N3S.C17H10N6O2.CNS.Ru/c1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;1-18-14(17(24)25)10-11-8-12(15-19-4-2-5-20-15)23-13(9-11)16-21-6-3-7-22-16;2-1-3;/h7-12H,2-6H2,1H3;2-10H,(H,24,25);;/q-1;;-1;+2/b;14-10+;;
InChIKeySTQRGRSSHVSUSQ-CQRLCLJESA-N
XLogP8.97
TPSA168.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.90
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140687348) is (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCc1ccsc1-c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]/C(=C/c1cc(-c2ncccn2)nc(-c2ncccn2)c1)C(=O)O.[N-]=C=S.[Ru+2].
What is the InChIKey of (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is STQRGRSSHVSUSQ-CQRLCLJESA-N. The full InChI is InChI=1S/C19H19F3N3S.C17H10N6O2.CNS.Ru/c1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;1-18-14(17(24)25)10-11-8-12(15-19-4-2-5-20-15)23-13(9-11)16-21-6-3-7-22-16;2-1-3;/h7-12H,2-6H2,1H3;2-10H,(H,24,25);;/q-1;;-1;+2/b;14-10+;;.
What are the key properties of (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
(E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 867.90 g/mol, XLogP of 8.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-di(pyrimidin-2-yl)-4-pyridinyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 140687348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).