(5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate

C37H34O3S2 — CID 147849842

IUPAC(5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
SMILESCC(C)(C)C1=C/C(=C\C2=C([O-])/C(=C\c3cc(-c4ccccc4)[s+]c(C(C)(C)C)c3)C(=O)C2=O)C=C(c2ccccc2)S1
InChIInChI=1S/C37H34O3S2/c1-36(2,3)31-21-23(19-29(41-31)25-13-9-7-10-14-25)17-27-33(38)28(35(40)34(27)39)18-24-20-30(26-15-11-8-12-16-26)42-32(22-24)37(4,5)6/h7-22H,1-6H3
InChIKeyHUPITJHDDGBFNW-UHFFFAOYSA-N
MW590.81 g/mol
LogP8.79
Rot. Bonds4

About (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate

(5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate (PubChem CID 147849842) has the molecular formula C37H34O3S2 and a molecular weight of 590.81 g/mol. Its IUPAC name is (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name(5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
PubChem CID147849842
Molecular FormulaC37H34O3S2
Molecular Weight590.81 g/mol
Exact Mass590.19
IUPAC Name(5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
SMILESCC(C)(C)C1=C/C(=C\C2=C([O-])/C(=C\c3cc(-c4ccccc4)[s+]c(C(C)(C)C)c3)C(=O)C2=O)C=C(c2ccccc2)S1
InChIInChI=1S/C37H34O3S2/c1-36(2,3)31-21-23(19-29(41-31)25-13-9-7-10-14-25)17-27-33(38)28(35(40)34(27)39)18-24-20-30(26-15-11-8-12-16-26)42-32(22-24)37(4,5)6/h7-22H,1-6H3
InChIKeyHUPITJHDDGBFNW-UHFFFAOYSA-N
XLogP8.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59817209
2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 140765627
(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 22942793
(4Z)-2-[(Z)-(2-tert-butyl-6-propylthiopyran-4-ylidene)methyl]-4-[(2-tert-butyl-6-propylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 154006327
2-[[2,6-bis(2,2-dimethylpropyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140765645
4-[[2,6-bis(3,3-dimethylbutyl)thiopyrylium-4-yl]methylidene]-2-[[2,6-bis(3-methylbutyl)thiopyran-4-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 140765625
2-[[2-(2-methylpropyl)-6-propan-2-ylthiopyran-4-ylidene]methyl]-4-[[2-(2-methylpropyl)-6-propan-2-ylthiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140765582
2-[[2,6-bis(3,3-dimethylbutyl)thiopyran-4-ylidene]methyl]-4-[[2,6-di(propan-2-yl)thiopyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 140765659
CID 58741818
CID 58741818
CID 163769287
CID 163769287
2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium
CID 13007663
4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-(2-phenylethylamino)cyclobut-2-en-1-one
CID 173329978

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate?
The IUPAC name of (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate (CID 147849842) is (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate.
What is the SMILES notation for (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate?
The canonical SMILES for (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate is CC(C)(C)C1=C/C(=C\C2=C([O-])/C(=C\c3cc(-c4ccccc4)[s+]c(C(C)(C)C)c3)C(=O)C2=O)C=C(c2ccccc2)S1.
What is the InChIKey of (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate?
The InChIKey is HUPITJHDDGBFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O3S2/c1-36(2,3)31-21-23(19-29(41-31)25-13-9-7-10-14-25)17-27-33(38)28(35(40)34(27)39)18-24-20-30(26-15-11-8-12-16-26)42-32(22-24)37(4,5)6/h7-22H,1-6H3.
What are the key properties of (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate?
(5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate has a molecular weight of 590.81 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(E)-(2-tert-butyl-6-phenylthiopyran-4-ylidene)methyl]-5-[(2-tert-butyl-6-phenylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 147849842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).