4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate

C38H32F3N7O2OsS2 — CID 140648740

IUPAC4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
SMILESCCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Os+2]
InChIInChI=1S/C21H21F3N3S.C16H11N3O2.CNS.Os/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;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;/h7-14H,2-6H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b8-7+;;;
InChIKeyDVRRJQRDBCYTEI-SYVONOGFSA-N
MW930.08 g/mol
LogP10.03
Rot. Bonds11

About 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate

4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate (PubChem CID 140648740) has the molecular formula C38H32F3N7O2OsS2 and a molecular weight of 930.08 g/mol. Its IUPAC name is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate.

Molecular Properties

Compound Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
PubChem CID140648740
Molecular FormulaC38H32F3N7O2OsS2
Molecular Weight930.08 g/mol
Exact Mass931.16
IUPAC Name4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate
SMILESCCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Os+2]
InChIInChI=1S/C21H21F3N3S.C16H11N3O2.CNS.Os/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;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;/h7-14H,2-6H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b8-7+;;;
InChIKeyDVRRJQRDBCYTEI-SYVONOGFSA-N
XLogP10.03
TPSA138.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.08
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate?
The IUPAC name of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate (CID 140648740) is 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate.
What is the SMILES notation for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate?
The canonical SMILES for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate is CCCCCCc1ccc(/C=C/c2ccnc(-c3cc(C(F)(F)F)n[n-]3)c2)s1.O=C(O)c1ccnc(-c2cccc(-c3ccccn3)n2)c1.[N-]=C=S.[Os+2].
What is the InChIKey of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate?
The InChIKey is DVRRJQRDBCYTEI-SYVONOGFSA-N. The full InChI is InChI=1S/C21H21F3N3S.C16H11N3O2.CNS.Os/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-25-18(13-15)19-14-20(27-26-19)21(22,23)24;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;/h7-14H,2-6H2,1H3;1-10H,(H,20,21);;/q-1;;-1;+2/b8-7+;;;.
What are the key properties of 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate?
4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate has a molecular weight of 930.08 g/mol, XLogP of 10.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;osmium(2+);2-(6-pyridin-2-yl-2-pyridinyl)pyridine-4-carboxylic acid;isothiocyanate is sourced from PubChem (CID 140648740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).