LYE

bromophenol blue

Created:	2019-09-27
Last modified:	2020-09-09

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3 entries where LYE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	12

2D diagram of LYE

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Chemical Component Summary
Name	bromophenol blue
Systematic Name (OpenEye OEToolkits)	2-[[3,5-bis(bromanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methyl]benzenesulfonic acid
Formula	C₁₉ H₁₀ Br₄ O₅ S
Molecular Weight	669.961
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=C2C=C(C(=O)C(=C2)Br)Br)c3cc(c(c(c3)Br)O)Br)S(=O)(=O)O
Canonical SMILES	CACTVS	3.385	Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=C2C=C(C(=O)C(=C2)Br)Br)c3cc(c(c(c3)Br)O)Br)S(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)
InChIKey	InChI	1.03	FKNLPHIFYDXHIC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9961398, 112888

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