2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile

C46H48N4S5 — CID 91486993

IUPAC2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile
SMILESCCCc1cc(-c2sc(C=C(C#N)C#N)c(CCC)c2CCC)sc1-c1ccc(-c2sc(-c3sc(C=C(C#N)C#N)c(CCC)c3CCC)cc2CCC)s1
InChIInChI=1S/C46H48N4S5/c1-7-13-31-23-41(45-35(17-11-5)33(15-9-3)39(52-45)21-29(25-47)26-48)54-43(31)37-19-20-38(51-37)44-32(14-8-2)24-42(55-44)46-36(18-12-6)34(16-10-4)40(53-46)22-30(27-49)28-50/h19-24H,7-18H2,1-6H3
InChIKeyPBZKJLNIUKGSLD-UHFFFAOYSA-N
MW817.25 g/mol
LogP15.24
Rot. Bonds18

About 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile (PubChem CID 91486993) has the molecular formula C46H48N4S5 and a molecular weight of 817.25 g/mol. Its IUPAC name is 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile
PubChem CID91486993
Molecular FormulaC46H48N4S5
Molecular Weight817.25 g/mol
Exact Mass816.25
IUPAC Name2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile
SMILESCCCc1cc(-c2sc(C=C(C#N)C#N)c(CCC)c2CCC)sc1-c1ccc(-c2sc(-c3sc(C=C(C#N)C#N)c(CCC)c3CCC)cc2CCC)s1
InChIInChI=1S/C46H48N4S5/c1-7-13-31-23-41(45-35(17-11-5)33(15-9-3)39(52-45)21-29(25-47)26-48)54-43(31)37-19-20-38(51-37)44-32(14-8-2)24-42(55-44)46-36(18-12-6)34(16-10-4)40(53-46)22-30(27-49)28-50/h19-24H,7-18H2,1-6H3
InChIKeyPBZKJLNIUKGSLD-UHFFFAOYSA-N
XLogP15.24
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.25
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile with MolForge

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Related Compounds

2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dimethylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]methylidene]propanedinitrile
CID 171592326
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 102229301
2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile
CID 122449623
2-[[5-[5-[4-[[2,5-bis[5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-6-yl]methyl]-5-(2,2-dicyanoethenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 135127163
2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 149398148
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
4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084273
5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084266
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 90162953
(Z)-3-[5-[5-[5-[4-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 90162948
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile (CID 91486993) is 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile is CCCc1cc(-c2sc(C=C(C#N)C#N)c(CCC)c2CCC)sc1-c1ccc(-c2sc(-c3sc(C=C(C#N)C#N)c(CCC)c3CCC)cc2CCC)s1.
What is the InChIKey of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is PBZKJLNIUKGSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4S5/c1-7-13-31-23-41(45-35(17-11-5)33(15-9-3)39(52-45)21-29(25-47)26-48)54-43(31)37-19-20-38(51-37)44-32(14-8-2)24-42(55-44)46-36(18-12-6)34(16-10-4)40(53-46)22-30(27-49)28-50/h19-24H,7-18H2,1-6H3.
What are the key properties of 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 817.25 g/mol, XLogP of 15.24, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[5-[5-[5-(2,2-dicyanoethenyl)-3,4-dipropylthiophen-2-yl]-3-propylthiophen-2-yl]thiophen-2-yl]-4-propylthiophen-2-yl]-3,4-dipropylthiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 91486993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).