2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole

C26H33NS6 — CID 46896231

IUPAC2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2Sc3cn(-c4ccccc4)cc3S2)S1
InChIInChI=1S/C26H33NS6/c1-3-5-7-12-16-28-23-24(29-17-13-8-6-4-2)33-26(32-23)25-30-21-18-27(19-22(21)31-25)20-14-10-9-11-15-20/h9-11,14-15,18-19H,3-8,12-13,16-17H2,1-2H3
InChIKeyYXXHQPHZGOROKW-UHFFFAOYSA-N
MW551.96 g/mol
LogP11.04
Rot. Bonds13

About 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole

2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 46896231) has the molecular formula C26H33NS6 and a molecular weight of 551.96 g/mol. Its IUPAC name is 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID46896231
Molecular FormulaC26H33NS6
Molecular Weight551.96 g/mol
Exact Mass551.09
IUPAC Name2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2Sc3cn(-c4ccccc4)cc3S2)S1
InChIInChI=1S/C26H33NS6/c1-3-5-7-12-16-28-23-24(29-17-13-8-6-4-2)33-26(32-23)25-30-21-18-27(19-22(21)31-25)20-14-10-9-11-15-20/h9-11,14-15,18-19H,3-8,12-13,16-17H2,1-2H3
InChIKeyYXXHQPHZGOROKW-UHFFFAOYSA-N
XLogP11.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.96
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole?
The IUPAC name of 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole (CID 46896231) is 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole.
What is the SMILES notation for 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole?
The canonical SMILES for 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole is CCCCCCSC1=C(SCCCCCC)SC(=C2Sc3cn(-c4ccccc4)cc3S2)S1.
What is the InChIKey of 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is YXXHQPHZGOROKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NS6/c1-3-5-7-12-16-28-23-24(29-17-13-8-6-4-2)33-26(32-23)25-30-21-18-27(19-22(21)31-25)20-14-10-9-11-15-20/h9-11,14-15,18-19H,3-8,12-13,16-17H2,1-2H3.
What are the key properties of 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole?
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 551.96 g/mol, XLogP of 11.04, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 46896231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).