2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile

C33H16N2S4 — CID 139213214

IUPAC2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4cc5c(s4)-c4sccc4C5)s3)cc21
InChIInChI=1S/C33H16N2S4/c34-16-22(17-35)31-25-13-18(27-2-1-10-36-27)3-5-23(25)24-6-4-19(14-26(24)31)28-7-8-29(38-28)30-15-21-12-20-9-11-37-32(20)33(21)39-30/h1-11,13-15H,12H2
InChIKeyJPOUWVWUGQTAJS-UHFFFAOYSA-N
MW568.77 g/mol
LogP10.33
Rot. Bonds3

About 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile

2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile (PubChem CID 139213214) has the molecular formula C33H16N2S4 and a molecular weight of 568.77 g/mol. Its IUPAC name is 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile
PubChem CID139213214
Molecular FormulaC33H16N2S4
Molecular Weight568.77 g/mol
Exact Mass568.02
IUPAC Name2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4cc5c(s4)-c4sccc4C5)s3)cc21
InChIInChI=1S/C33H16N2S4/c34-16-22(17-35)31-25-13-18(27-2-1-10-36-27)3-5-23(25)24-6-4-19(14-26(24)31)28-7-8-29(38-28)30-15-21-12-20-9-11-37-32(20)33(21)39-30/h1-11,13-15H,12H2
InChIKeyJPOUWVWUGQTAJS-UHFFFAOYSA-N
XLogP10.33
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]propanedinitrile
CID 59111763
2-[12-(dicyanomethylidene)-5,11-didodecyl-2,8-dithiophen-2-ylindeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88955319
2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile
CID 177415511
2-fluoro-4-(5-thiophen-2-ylthiophen-2-yl)benzonitrile
CID 155806543
4-[5-[15-[5-(4-methylphenyl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]aniline
CID 143844008
2-thiophen-2-yl-5-[6-(5-thiophen-2-ylthiophen-2-yl)anthracen-2-yl]thiophene
CID 23596942
5-thiophen-2-yl-2-benzofuran-1,3-dione
CID 16768871
2,6-dithiophen-2-ylanthracene-9,10-dione
CID 11079243
2-(3,4-diphenylphenyl)thiophene
CID 150825396
6,15-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 58224324
2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881721
2,3-dithiophen-2-ylthiophene;2,5-dithiophen-2-ylthiophene
CID 161253410

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile (CID 139213214) is 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4cc5c(s4)-c4sccc4C5)s3)cc21.
What is the InChIKey of 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile?
The InChIKey is JPOUWVWUGQTAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16N2S4/c34-16-22(17-35)31-25-13-18(27-2-1-10-36-27)3-5-23(25)24-6-4-19(14-26(24)31)28-7-8-29(38-28)30-15-21-12-20-9-11-37-32(20)33(21)39-30/h1-11,13-15H,12H2.
What are the key properties of 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile?
2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile has a molecular weight of 568.77 g/mol, XLogP of 10.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 139213214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).