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

C40H52NO2S2+ — CID 173329978

IUPAC4-[(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
SMILESCC(C)(C)C1=CC(=CC2=C(NCCc3ccccc3)C(=Cc3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3S)C2=O)C=C(C(C)(C)C)S1
InChIInChI=1S/C40H51NO2S2/c1-37(2,3)30-24-27(35(44)36(43-30)40(10,11)12)23-29-33(41-19-18-25-16-14-13-15-17-25)28(34(29)42)20-26-21-31(38(4,5)6)45-32(22-26)39(7,8)9/h13-17,20-24H,18-19H2,1-12H3,(H-,41,42,44)/p+1
InChIKeySXTVMTNXKHYSMC-UHFFFAOYSA-O
MW643.00 g/mol
LogP11.03
Rot. Bonds6

About 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

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 (PubChem CID 173329978) has the molecular formula C40H52NO2S2+ and a molecular weight of 643.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID173329978
Molecular FormulaC40H52NO2S2+
Molecular Weight643.00 g/mol
Exact Mass642.34
IUPAC Name4-[(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
SMILESCC(C)(C)C1=CC(=CC2=C(NCCc3ccccc3)C(=Cc3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3S)C2=O)C=C(C(C)(C)C)S1
InChIInChI=1S/C40H51NO2S2/c1-37(2,3)30-24-27(35(44)36(43-30)40(10,11)12)23-29-33(41-19-18-25-16-14-13-15-17-25)28(34(29)42)20-26-21-31(38(4,5)6)45-32(22-26)39(7,8)9/h13-17,20-24H,18-19H2,1-12H3,(H-,41,42,44)/p+1
InChIKeySXTVMTNXKHYSMC-UHFFFAOYSA-O
XLogP11.03
TPSA40.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 173329790
ethane;N-(2-phenylethyl)aniline
CID 91194556
3-(2-phenylethylamino)benzoic acid
CID 43139401
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153325
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
4-ethyl-3-methyl-N-(2-phenylethyl)aniline
CID 114250118
2,6-ditert-butyl-4-[(2-phenylmethoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 171061210
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
2-chloro-5-(2-phenylethylamino)benzonitrile
CID 43425627
3-chloro-1-(2-phenylethyl)-4-(2-phenylethylamino)pyrrole-2,5-dione
CID 2791448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1=CC(=CC2=C(NCCc3ccccc3)C(=Cc3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3S)C2=O)C=C(C(C)(C)C)S1.
What is the InChIKey of 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?
The InChIKey is SXTVMTNXKHYSMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H51NO2S2/c1-37(2,3)30-24-27(35(44)36(43-30)40(10,11)12)23-29-33(41-19-18-25-16-14-13-15-17-25)28(34(29)42)20-26-21-31(38(4,5)6)45-32(22-26)39(7,8)9/h13-17,20-24H,18-19H2,1-12H3,(H-,41,42,44)/p+1.
What are the key properties of 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?
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 has a molecular weight of 643.00 g/mol, XLogP of 11.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173329978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).