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

C24H16N4S2 — CID 164978643

IUPAC2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile
SMILESCC1(C)C(C=C(C#N)C#N)=Cc2sc3c4c(sc3c21)C=C(C=C(C#N)C#N)C4(C)C
InChIInChI=1S/C24H16N4S2/c1-23(2)15(5-13(9-25)10-26)7-17-19(23)21-22(29-17)20-18(30-21)8-16(24(20,3)4)6-14(11-27)12-28/h5-8H,1-4H3
InChIKeyQYCGOQREQMPPMW-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.26
Rot. Bonds2

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

2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile (PubChem CID 164978643) has the molecular formula C24H16N4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile
PubChem CID164978643
Molecular FormulaC24H16N4S2
Molecular Weight424.55 g/mol
Exact Mass424.08
IUPAC Name2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile
SMILESCC1(C)C(C=C(C#N)C#N)=Cc2sc3c4c(sc3c21)C=C(C=C(C#N)C#N)C4(C)C
InChIInChI=1S/C24H16N4S2/c1-23(2)15(5-13(9-25)10-26)7-17-19(23)21-22(29-17)20-18(30-21)8-16(24(20,3)4)6-14(11-27)12-28/h5-8H,1-4H3
InChIKeyQYCGOQREQMPPMW-UHFFFAOYSA-N
XLogP6.26
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile (CID 164978643) is 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile is CC1(C)C(C=C(C#N)C#N)=Cc2sc3c4c(sc3c21)C=C(C=C(C#N)C#N)C4(C)C.
What is the InChIKey of 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile?
The InChIKey is QYCGOQREQMPPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4S2/c1-23(2)15(5-13(9-25)10-26)7-17-19(23)21-22(29-17)20-18(30-21)8-16(24(20,3)4)6-14(11-27)12-28/h5-8H,1-4H3.
What are the key properties of 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile?
2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile has a molecular weight of 424.55 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 164978643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).