2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile

C50H70N4S4 — CID 71623557

IUPAC2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile
SMILESCCCCCCCCC(CCCCCC)CCc1c(=C(C#N)C#N)sc2c1sc1c3sc(=C(C#N)C#N)c(CCC(CCCCCC)CCCCCCCC)c3sc21
InChIInChI=1S/C50H70N4S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)29-31-41-43(39(33-51)34-52)55-47-45(41)57-50-48-46(58-49(47)50)42(44(56-48)40(35-53)36-54)32-30-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h37-38H,5-32H2,1-4H3
InChIKeyXOVXQSNWDQUXJN-UHFFFAOYSA-N
MW855.41 g/mol
LogP16.33
Rot. Bonds30

About 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile

2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile (PubChem CID 71623557) has the molecular formula C50H70N4S4 and a molecular weight of 855.41 g/mol. Its IUPAC name is 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile
PubChem CID71623557
Molecular FormulaC50H70N4S4
Molecular Weight855.41 g/mol
Exact Mass854.45
IUPAC Name2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile
SMILESCCCCCCCCC(CCCCCC)CCc1c(=C(C#N)C#N)sc2c1sc1c3sc(=C(C#N)C#N)c(CCC(CCCCCC)CCCCCCCC)c3sc21
InChIInChI=1S/C50H70N4S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)29-31-41-43(39(33-51)34-52)55-47-45(41)57-50-48-46(58-49(47)50)42(44(56-48)40(35-53)36-54)32-30-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h37-38H,5-32H2,1-4H3
InChIKeyXOVXQSNWDQUXJN-UHFFFAOYSA-N
XLogP16.33
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.41
LogP ≤ 516.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile with MolForge

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Related Compounds

13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
20,26-di(heptadecyl)pentatetracontane
CID 102213068

Frequently Asked Questions

What is the IUPAC name of 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile?
The IUPAC name of 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile (CID 71623557) is 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile is CCCCCCCCC(CCCCCC)CCc1c(=C(C#N)C#N)sc2c1sc1c3sc(=C(C#N)C#N)c(CCC(CCCCCC)CCCCCCCC)c3sc21.
What is the InChIKey of 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile?
The InChIKey is XOVXQSNWDQUXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N4S4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)29-31-41-43(39(33-51)34-52)55-47-45(41)57-50-48-46(58-49(47)50)42(44(56-48)40(35-53)36-54)32-30-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h37-38H,5-32H2,1-4H3.
What are the key properties of 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile?
2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile has a molecular weight of 855.41 g/mol, XLogP of 16.33, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(dicyanomethylidene)-5,12-bis(3-hexylundecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1,5,8,12-tetraen-4-ylidene]propanedinitrile is sourced from PubChem (CID 71623557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).