2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate

C41H28O2S2 — CID 59817209

IUPAC2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCC(=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)C1=C([O-])C(=Cc2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)C1=O
InChIInChI=1S/C41H28O2S2/c1-27(33-25-37(31-18-10-4-11-19-31)45-38(26-33)32-20-12-5-13-21-32)39-40(42)34(41(39)43)22-28-23-35(29-14-6-2-7-15-29)44-36(24-28)30-16-8-3-9-17-30/h2-26H,1H3
InChIKeyVGDOPEKDVUIAFP-UHFFFAOYSA-N
MW616.81 g/mol
LogP10.09
Rot. Bonds6

About 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate

2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate (PubChem CID 59817209) has the molecular formula C41H28O2S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
PubChem CID59817209
Molecular FormulaC41H28O2S2
Molecular Weight616.81 g/mol
Exact Mass616.15
IUPAC Name2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
SMILESCC(=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)C1=C([O-])C(=Cc2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)C1=O
InChIInChI=1S/C41H28O2S2/c1-27(33-25-37(31-18-10-4-11-19-31)45-38(26-33)32-20-12-5-13-21-32)39-40(42)34(41(39)43)22-28-23-35(29-14-6-2-7-15-29)44-36(24-28)30-16-8-3-9-17-30/h2-26H,1H3
InChIKeyVGDOPEKDVUIAFP-UHFFFAOYSA-N
XLogP10.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(4Z)-2-[(2,6-dimethylthiopyran-4-ylidene)methyl]-4-[(2,6-dimethylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 22942793
4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran
CID 140811351
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-3,4-dihydroxycyclobutan-1-one
CID 142364034
4-benzhydrylidene-2,6-diphenylthiopyran
CID 13110816
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium
CID 136884128
2-[(2,6-dihexylthiopyran-4-ylidene)methyl]-5-[(2,6-dihexylthiopyrylium-4-yl)methylidene]-3,4-dioxocyclopenten-1-olate
CID 58925424
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
2,4,6-tris(4-phenylphenyl)thiopyrylium
CID 177440907
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-[[2,6-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-(4-methylphenyl)-2,6-diphenylthiopyrylium
CID 10836168

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate (CID 59817209) is 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate is CC(=C1C=C(c2ccccc2)SC(c2ccccc2)=C1)C1=C([O-])C(=Cc2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)C1=O.
What is the InChIKey of 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is VGDOPEKDVUIAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28O2S2/c1-27(33-25-37(31-18-10-4-11-19-31)45-38(26-33)32-20-12-5-13-21-32)39-40(42)34(41(39)43)22-28-23-35(29-14-6-2-7-15-29)44-36(24-28)30-16-8-3-9-17-30/h2-26H,1H3.
What are the key properties of 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate?
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 616.81 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59817209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).