2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile

C26H8N4S6 — CID 167236664

IUPAC2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cc3sc4c5sc(-c6ccc(C=C(C#N)C#N)s6)cc5sc4c3s2)s1
InChIInChI=1S/C26H8N4S6/c27-9-13(10-28)5-15-1-3-17(31-15)19-7-21-23(33-19)25-26(35-21)24-22(36-25)8-20(34-24)18-4-2-16(32-18)6-14(11-29)12-30/h1-8H
InChIKeyGCLPAFDSYBFPLA-UHFFFAOYSA-N
MW568.78 g/mol
LogP9.71
Rot. Bonds4

About 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 167236664) has the molecular formula C26H8N4S6 and a molecular weight of 568.78 g/mol. Its IUPAC name is 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID167236664
Molecular FormulaC26H8N4S6
Molecular Weight568.78 g/mol
Exact Mass567.91
IUPAC Name2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cc3sc4c5sc(-c6ccc(C=C(C#N)C#N)s6)cc5sc4c3s2)s1
InChIInChI=1S/C26H8N4S6/c27-9-13(10-28)5-15-1-3-17(31-15)19-7-21-23(33-19)25-26(35-21)24-22(36-25)8-20(34-24)18-4-2-16(32-18)6-14(11-29)12-30/h1-8H
InChIKeyGCLPAFDSYBFPLA-UHFFFAOYSA-N
XLogP9.71
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.78
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 167236664) is 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2cc3sc4c5sc(-c6ccc(C=C(C#N)C#N)s6)cc5sc4c3s2)s1.
What is the InChIKey of 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is GCLPAFDSYBFPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H8N4S6/c27-9-13(10-28)5-15-1-3-17(31-15)19-7-21-23(33-19)25-26(35-21)24-22(36-25)8-20(34-24)18-4-2-16(32-18)6-14(11-29)12-30/h1-8H.
What are the key properties of 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 568.78 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[11-[5-(2,2-dicyanoethenyl)thiophen-2-yl]-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 167236664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).