2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile

C34H34N4S4 — CID 123969622

IUPAC2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile
SMILESCCCCCCc1cc(=C2CCC(=C(C#N)C#N)S2)s/c1=c1\s/c(=c2/ccc(=C(C#N)C#N)s2)cc1CCCCCC
InChIInChI=1S/C34H34N4S4/c1-3-5-7-9-11-23-17-31(29-15-13-27(39-29)25(19-35)20-36)41-33(23)34-24(12-10-8-6-4-2)18-32(42-34)30-16-14-28(40-30)26(21-37)22-38/h13,15,17-18H,3-12,14,16H2,1-2H3/b31-29-,32-30?,34-33-
InChIKeyKLPMOVBCDCJYNC-XDKJYARISA-N
MW626.94 g/mol
LogP8.82
Rot. Bonds10

About 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile

2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile (PubChem CID 123969622) has the molecular formula C34H34N4S4 and a molecular weight of 626.94 g/mol. Its IUPAC name is 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile
PubChem CID123969622
Molecular FormulaC34H34N4S4
Molecular Weight626.94 g/mol
Exact Mass626.17
IUPAC Name2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile
SMILESCCCCCCc1cc(=C2CCC(=C(C#N)C#N)S2)s/c1=c1\s/c(=c2/ccc(=C(C#N)C#N)s2)cc1CCCCCC
InChIInChI=1S/C34H34N4S4/c1-3-5-7-9-11-23-17-31(29-15-13-27(39-29)25(19-35)20-36)41-33(23)34-24(12-10-8-6-4-2)18-32(42-34)30-16-14-28(40-30)26(21-37)22-38/h13,15,17-18H,3-12,14,16H2,1-2H3/b31-29-,32-30?,34-33-
InChIKeyKLPMOVBCDCJYNC-XDKJYARISA-N
XLogP8.82
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.94
LogP ≤ 58.82
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'}

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Related Compounds

2-[(5Z)-5-[5-[4,5-bis(octylsulfanyl)-1,3-dithiol-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
CID 177407565
2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 15700736
2-[(5E)-5-[(3E)-5,5-bis(butoxymethyl)-3-[5-(dicyanomethylidene)thiophen-2-ylidene]-4,6-dihydrocyclopenta[c]thiophen-1-ylidene]thiophen-2-ylidene]propanedinitrile
CID 143642280
2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile
CID 177394873
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile
CID 102232592
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
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-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318
2,4-diiodo-5-pentadecylphenol
CID 11953468
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
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile (CID 123969622) is 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile is CCCCCCc1cc(=C2CCC(=C(C#N)C#N)S2)s/c1=c1\s/c(=c2/ccc(=C(C#N)C#N)s2)cc1CCCCCC.
What is the InChIKey of 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile?
The InChIKey is KLPMOVBCDCJYNC-XDKJYARISA-N. The full InChI is InChI=1S/C34H34N4S4/c1-3-5-7-9-11-23-17-31(29-15-13-27(39-29)25(19-35)20-36)41-33(23)34-24(12-10-8-6-4-2)18-32(42-34)30-16-14-28(40-30)26(21-37)22-38/h13,15,17-18H,3-12,14,16H2,1-2H3/b31-29-,32-30?,34-33-.
What are the key properties of 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile?
2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile has a molecular weight of 626.94 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile is sourced from PubChem (CID 123969622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).