4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile

C25H28N2S6 — CID 88897442

IUPAC4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile
SMILESCCCCCSC1=C(SCCCCC)SC(=C2Sc3cn(-c4ccc(C#N)cc4)cc3S2)S1
InChIInChI=1S/C25H28N2S6/c1-3-5-7-13-28-22-23(29-14-8-6-4-2)33-25(32-22)24-30-20-16-27(17-21(20)31-24)19-11-9-18(15-26)10-12-19/h9-12,16-17H,3-8,13-14H2,1-2H3
InChIKeyBVASWTMJKJBPRC-UHFFFAOYSA-N
MW548.92 g/mol
LogP10.13
Rot. Bonds11

About 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile

4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile (PubChem CID 88897442) has the molecular formula C25H28N2S6 and a molecular weight of 548.92 g/mol. Its IUPAC name is 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile
PubChem CID88897442
Molecular FormulaC25H28N2S6
Molecular Weight548.92 g/mol
Exact Mass548.06
IUPAC Name4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile
SMILESCCCCCSC1=C(SCCCCC)SC(=C2Sc3cn(-c4ccc(C#N)cc4)cc3S2)S1
InChIInChI=1S/C25H28N2S6/c1-3-5-7-13-28-22-23(29-14-8-6-4-2)33-25(32-22)24-30-20-16-27(17-21(20)31-24)19-11-9-18(15-26)10-12-19/h9-12,16-17H,3-8,13-14H2,1-2H3
InChIKeyBVASWTMJKJBPRC-UHFFFAOYSA-N
XLogP10.13
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.92
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile (CID 88897442) is 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile is CCCCCSC1=C(SCCCCC)SC(=C2Sc3cn(-c4ccc(C#N)cc4)cc3S2)S1.
What is the InChIKey of 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile?
The InChIKey is BVASWTMJKJBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2S6/c1-3-5-7-13-28-22-23(29-14-8-6-4-2)33-25(32-22)24-30-20-16-27(17-21(20)31-24)19-11-9-18(15-26)10-12-19/h9-12,16-17H,3-8,13-14H2,1-2H3.
What are the key properties of 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile?
4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile has a molecular weight of 548.92 g/mol, XLogP of 10.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzonitrile is sourced from PubChem (CID 88897442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).