(Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C54H39F3N10O4RuS2 — CID 140687561

IUPAC(Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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\c1cccc(-c2ccnc(-c3cc(-c4cccc(/C=C(\[N+]#[C-])C(=O)O)c4)cc(-c4ncccn4)n3)c2)c1)C(=O)O.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H20N6O4.C19H19F3N3S.CNS.Ru/c1-35-30(33(41)42)16-21-6-3-8-23(14-21)25-10-13-37-27(18-25)28-19-26(20-29(40-28)32-38-11-5-12-39-32)24-9-4-7-22(15-24)17-31(36-2)34(43)44;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-20H,(H,41,42)(H,43,44);7-12H,2-6H2,1H3;;/q;2*-1;+2/b30-16-,31-17-;;;
InChIKeyROIHWNWFSDOTCJ-MPPQITDRSA-N
MW1114.17 g/mol
LogP13.25
Rot. Bonds15

About (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

(Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 140687561) has the molecular formula C54H39F3N10O4RuS2 and a molecular weight of 1114.17 g/mol. Its IUPAC name is (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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(Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID140687561
Molecular FormulaC54H39F3N10O4RuS2
Molecular Weight1114.17 g/mol
Exact Mass1114.16
IUPAC Name(Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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\c1cccc(-c2ccnc(-c3cc(-c4cccc(/C=C(\[N+]#[C-])C(=O)O)c4)cc(-c4ncccn4)n3)c2)c1)C(=O)O.[N-]=C=S.[Ru+2]
InChIInChI=1S/C34H20N6O4.C19H19F3N3S.CNS.Ru/c1-35-30(33(41)42)16-21-6-3-8-23(14-21)25-10-13-37-27(18-25)28-19-26(20-29(40-28)32-38-11-5-12-39-32)24-9-4-7-22(15-24)17-31(36-2)34(43)44;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-20H,(H,41,42)(H,43,44);7-12H,2-6H2,1H3;;/q;2*-1;+2/b30-16-,31-17-;;;
InChIKeyROIHWNWFSDOTCJ-MPPQITDRSA-N
XLogP13.25
TPSA197.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.17
LogP ≤ 513.25
H-Bond Donors ≤ 52
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'}

Analyze (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate with MolForge

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Related Compounds

4-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;(E)-2-isocyano-3-[5-[2-[4-[5-[(E)-2-isocyanoethenyl]thiophen-2-yl]-2-pyridinyl]-6-pyridin-2-yl-4-pyridinyl]thiophen-2-yl]prop-2-enoic acid;ruthenium(2+);isothiocyanate
CID 140687278
(E)-3-[2-[6-(1,3-benzothiazol-2-yl)-4-[(E)-2-carboxy-2-isocyanoethenyl]-2-pyridinyl]-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 140687303
(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-[4-[(E)-2-cyanoethenyl]-2-pyridinyl]-2-pyridinyl]-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 140687345
(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
(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-pyridin-2-yl-2-pyridinyl]-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 140687369
(E)-3-(2,6-dipyridin-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 140687401
(E)-3-[2-[4-[(E)-2-carboxy-2-isocyanoethenyl]-6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]-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 140687402
(E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;5-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687447
(Z)-3-[4-[2-[4-[4-[(Z)-2-cyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]prop-2-enenitrile;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687490
(E)-3-(2,6-dipyridin-2-yl-4-pyridinyl)-2-isocyanoprop-2-enoic acid;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 140687601
2-(4-tert-butylbenzene-6-id-1-yl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+)
CID 153445606
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine;ruthenium(2+);isothiocyanate
CID 153445661

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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 (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 140687561) is (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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 (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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 (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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\c1cccc(-c2ccnc(-c3cc(-c4cccc(/C=C(\[N+]#[C-])C(=O)O)c4)cc(-c4ncccn4)n3)c2)c1)C(=O)O.[N-]=C=S.[Ru+2].
What is the InChIKey of (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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 ROIHWNWFSDOTCJ-MPPQITDRSA-N. The full InChI is InChI=1S/C34H20N6O4.C19H19F3N3S.CNS.Ru/c1-35-30(33(41)42)16-21-6-3-8-23(14-21)25-10-13-37-27(18-25)28-19-26(20-29(40-28)32-38-11-5-12-39-32)24-9-4-7-22(15-24)17-31(36-2)34(43)44;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-23-15(11-14)16-12-17(25-24-16)19(20,21)22;2-1-3;/h3-20H,(H,41,42)(H,43,44);7-12H,2-6H2,1H3;;/q;2*-1;+2/b30-16-,31-17-;;;.
What are the key properties of (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-2-isocyanoprop-2-enoic acid;4-(3-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
(Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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 1114.17 g/mol, XLogP of 13.25, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[2-[4-[3-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]-6-pyrimidin-2-yl-2-pyridinyl]-4-pyridinyl]phenyl]-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 140687561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).