5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole

C26H22N2S4 — CID 101476312

IUPAC5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
SMILESC[C@@H](c1ccccc1)n1cc2c(c1)SC(=C1Sc3cn([C@@H](C)c4ccccc4)cc3S1)S2
InChIInChI=1S/C26H22N2S4/c1-17(19-9-5-3-6-10-19)27-13-21-22(14-27)30-25(29-21)26-31-23-15-28(16-24(23)32-26)18(2)20-11-7-4-8-12-20/h3-18H,1-2H3/t17-,18-/m0/s1
InChIKeyZQGUBOSOHFBJJP-ROUUACIJSA-N
MW490.74 g/mol
LogP8.73
Rot. Bonds4

About 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole

5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 101476312) has the molecular formula C26H22N2S4 and a molecular weight of 490.74 g/mol. Its IUPAC name is 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID101476312
Molecular FormulaC26H22N2S4
Molecular Weight490.74 g/mol
Exact Mass490.07
IUPAC Name5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
SMILESC[C@@H](c1ccccc1)n1cc2c(c1)SC(=C1Sc3cn([C@@H](C)c4ccccc4)cc3S1)S2
InChIInChI=1S/C26H22N2S4/c1-17(19-9-5-3-6-10-19)27-13-21-22(14-27)30-25(29-21)26-31-23-15-28(16-24(23)32-26)18(2)20-11-7-4-8-12-20/h3-18H,1-2H3/t17-,18-/m0/s1
InChIKeyZQGUBOSOHFBJJP-ROUUACIJSA-N
XLogP8.73
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole (CID 101476312) is 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole.
What is the SMILES notation for 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole is C[C@@H](c1ccccc1)n1cc2c(c1)SC(=C1Sc3cn([C@@H](C)c4ccccc4)cc3S1)S2.
What is the InChIKey of 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is ZQGUBOSOHFBJJP-ROUUACIJSA-N. The full InChI is InChI=1S/C26H22N2S4/c1-17(19-9-5-3-6-10-19)27-13-21-22(14-27)30-25(29-21)26-31-23-15-28(16-24(23)32-26)18(2)20-11-7-4-8-12-20/h3-18H,1-2H3/t17-,18-/m0/s1.
What are the key properties of 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole?
5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 490.74 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-phenylethyl]-2-[5-[(1S)-1-phenylethyl]-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 101476312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).