RN8

3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)

Created:	2011-04-26
Last modified:	2011-06-04

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1 entries where RN8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	18

2D diagram of RN8

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Chemical Component Summary
Name	3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
Systematic Name (OpenEye OEToolkits)	3-[4-(2-carboxy-4-cyano-5-ethyl-thiophen-3-yl)phenyl]-4-cyano-5-ethyl-thiophene-2-carboxylic acid
Formula	C₂₂ H₁₆ N₂ O₄ S₂
Molecular Weight	436.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3
SMILES	CACTVS	3.370	CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N
SMILES	OpenEye OEToolkits	1.7.2	CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N
Canonical SMILES	CACTVS	3.370	CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N
InChI	InChI	1.03	InChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28)
InChIKey	InChI	1.03	BWTPBGGGXPNPMW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	52914872

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