[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate

C47H74N2O4S2 — CID 168852408

IUPAC[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)Oc1cc(C)c(OC(=O)C(CCCCCCCC)CCCCCCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C47H74N2O4S2/c1-6-10-14-18-22-26-30-38(31-27-23-19-15-11-7-2)45(50)52-41-34-37(5)42(44-43(41)54-47(55-44)40(35-48)36-49)53-46(51)39(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h34,38-39H,6-33H2,1-5H3
InChIKeyLLLUMORBQAINCD-UHFFFAOYSA-N
MW795.25 g/mol
LogP15.50
Rot. Bonds32

About [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate

[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate (PubChem CID 168852408) has the molecular formula C47H74N2O4S2 and a molecular weight of 795.25 g/mol. Its IUPAC name is [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate.

Molecular Properties

Compound Name[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
PubChem CID168852408
Molecular FormulaC47H74N2O4S2
Molecular Weight795.25 g/mol
Exact Mass794.51
IUPAC Name[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)Oc1cc(C)c(OC(=O)C(CCCCCCCC)CCCCCCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C47H74N2O4S2/c1-6-10-14-18-22-26-30-38(31-27-23-19-15-11-7-2)45(50)52-41-34-37(5)42(44-43(41)54-47(55-44)40(35-48)36-49)53-46(51)39(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h34,38-39H,6-33H2,1-5H3
InChIKeyLLLUMORBQAINCD-UHFFFAOYSA-N
XLogP15.50
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.25
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate 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

[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 168852365
ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
CID 170016927
[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate
CID 170016811
3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate
CID 167239986
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 58176373
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
[2-(2-propyloctanoyloxy)phenyl] undecanoate
CID 90024236
(2-pentanoyloxyphenyl) 2-propylnonanoate
CID 90024509
[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
CID 88877163
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate?
The IUPAC name of [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate (CID 168852408) is [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate.
What is the SMILES notation for [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate?
The canonical SMILES for [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)Oc1cc(C)c(OC(=O)C(CCCCCCCC)CCCCCCCC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate?
The InChIKey is LLLUMORBQAINCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74N2O4S2/c1-6-10-14-18-22-26-30-38(31-27-23-19-15-11-7-2)45(50)52-41-34-37(5)42(44-43(41)54-47(55-44)40(35-48)36-49)53-46(51)39(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h34,38-39H,6-33H2,1-5H3.
What are the key properties of [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate?
[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate has a molecular weight of 795.25 g/mol, XLogP of 15.50, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate is sourced from PubChem (CID 168852408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).