0YV

2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine

Created:	2012-09-18
Last modified:	2012-12-14

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1 entries where 0YV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	18

2D diagram of 0YV

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Chemical Component Summary
Name	2,2'-{benzene-1,3-diylbis[ethyne-2,1-diyl(5-bromobenzene-3,1-diyl)]}diethanamine
Systematic Name (OpenEye OEToolkits)	2-[3-[2-[3-[2-[3-(2-azanylethyl)-5-bromanyl-phenyl]ethynyl]phenyl]ethynyl]-5-bromanyl-phenyl]ethanamine
Formula	C₂₆ H₂₂ Br₂ N₂
Molecular Weight	522.274
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc3cc(C#Cc2cccc(C#Cc1cc(cc(Br)c1)CCN)c2)cc(c3)CCN
SMILES	CACTVS	3.370	NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN
Canonical SMILES	CACTVS	3.370	NCCc1cc(Br)cc(c1)C#Cc2cccc(c2)C#Cc3cc(Br)cc(CCN)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C#Cc2cc(cc(c2)Br)CCN)C#Cc3cc(cc(c3)Br)CCN
InChI	InChI	1.03	InChI=1S/C26H22Br2N2/c27-25-15-21(13-23(17-25)8-10-29)6-4-19-2-1-3-20(12-19)5-7-22-14-24(9-11-30)18-26(28)16-22/h1-3,12-18H,8-11,29-30H2
InChIKey	InChI	1.03	JSVQCKAPBSOZCB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	11364425
ChEMBL	CHEMBL484085

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