2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile

C36H30N4S4 — CID 102371903

IUPAC2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
SMILESCCCCCCc1cc2c(s1)-c1sc(-c3cc4c(s3)-c3sc(CCCCCC)cc3C4=C(C#N)C#N)cc1C2=C(C#N)C#N
InChIInChI=1S/C36H30N4S4/c1-3-5-7-9-11-23-13-25-31(21(17-37)18-38)27-15-29(43-35(27)33(25)41-23)30-16-28-32(22(19-39)20-40)26-14-24(12-10-8-6-4-2)42-34(26)36(28)44-30/h13-16H,3-12H2,1-2H3
InChIKeyNQWMUZGVZXYPMT-UHFFFAOYSA-N
MW646.93 g/mol
LogP11.50
Rot. Bonds11

About 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile

2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile (PubChem CID 102371903) has the molecular formula C36H30N4S4 and a molecular weight of 646.93 g/mol. Its IUPAC name is 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
PubChem CID102371903
Molecular FormulaC36H30N4S4
Molecular Weight646.93 g/mol
Exact Mass646.14
IUPAC Name2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
SMILESCCCCCCc1cc2c(s1)-c1sc(-c3cc4c(s3)-c3sc(CCCCCC)cc3C4=C(C#N)C#N)cc1C2=C(C#N)C#N
InChIInChI=1S/C36H30N4S4/c1-3-5-7-9-11-23-13-25-31(21(17-37)18-38)27-15-29(43-35(27)33(25)41-23)30-16-28-32(22(19-39)20-40)26-14-24(12-10-8-6-4-2)42-34(26)36(28)44-30/h13-16H,3-12H2,1-2H3
InChIKeyNQWMUZGVZXYPMT-UHFFFAOYSA-N
XLogP11.50
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.93
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile with MolForge

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Related Compounds

(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]-2-isocyanoacetonitrile
CID 123814883
2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318
2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
CID 102508669
2-[4,10-bis(2,3,4,5,6-pentafluorophenyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 139205838
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 89377813
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
CID 123285719
2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955319
2-[2,5-bis(5-octylthiophen-2-yl)thiophen-3-yl]ethanol
CID 640124
2-[(2Z)-2-[[5-[2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-4-dodecylthiophen-2-yl]-4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146514248
2,5-diheptylthiophene
CID 607114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile (CID 102371903) is 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile is CCCCCCc1cc2c(s1)-c1sc(-c3cc4c(s3)-c3sc(CCCCCC)cc3C4=C(C#N)C#N)cc1C2=C(C#N)C#N.
What is the InChIKey of 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
The InChIKey is NQWMUZGVZXYPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4S4/c1-3-5-7-9-11-23-13-25-31(21(17-37)18-38)27-15-29(43-35(27)33(25)41-23)30-16-28-32(22(19-39)20-40)26-14-24(12-10-8-6-4-2)42-34(26)36(28)44-30/h13-16H,3-12H2,1-2H3.
What are the key properties of 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile?
2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile has a molecular weight of 646.93 g/mol, XLogP of 11.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile is sourced from PubChem (CID 102371903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).