2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile

C22H6N4S4 — CID 123889277

IUPAC2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2sc3cc4c(cc3c2s1)sc1cc(C=C(C#N)C#N)sc14
InChIInChI=1S/C22H6N4S4/c23-7-11(8-24)1-13-3-19-21(27-13)15-5-18-16(6-17(15)29-19)22-20(30-18)4-14(28-22)2-12(9-25)10-26/h1-6H
InChIKeyJYRLPFGDCKRDLZ-UHFFFAOYSA-N
MW454.59 g/mol
LogP7.41
Rot. Bonds2

About 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile

2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile (PubChem CID 123889277) has the molecular formula C22H6N4S4 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile
PubChem CID123889277
Molecular FormulaC22H6N4S4
Molecular Weight454.59 g/mol
Exact Mass453.95
IUPAC Name2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc2sc3cc4c(cc3c2s1)sc1cc(C=C(C#N)C#N)sc14
InChIInChI=1S/C22H6N4S4/c23-7-11(8-24)1-13-3-19-21(27-13)15-5-18-16(6-17(15)29-19)22-20(30-18)4-14(28-22)2-12(9-25)10-26/h1-6H
InChIKeyJYRLPFGDCKRDLZ-UHFFFAOYSA-N
XLogP7.41
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile (CID 123889277) is 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cc2sc3cc4c(cc3c2s1)sc1cc(C=C(C#N)C#N)sc14.
What is the InChIKey of 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile?
The InChIKey is JYRLPFGDCKRDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H6N4S4/c23-7-11(8-24)1-13-3-19-21(27-13)15-5-18-16(6-17(15)29-19)22-20(30-18)4-14(28-22)2-12(9-25)10-26/h1-6H.
What are the key properties of 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile?
2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile has a molecular weight of 454.59 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[15-(2,2-dicyanoethenyl)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]propanedinitrile is sourced from PubChem (CID 123889277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).