5C6

4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol

Created:	2015-09-04
Last modified:	2016-05-04

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1 entries where 5C6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	29

2D diagram of 5C6

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Chemical Component Summary
Name	4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol
Systematic Name (OpenEye OEToolkits)	4-[1-(4-hydroxyphenyl)-2-[3-(naphthalen-1-ylamino)phenyl]but-1-enyl]phenol
Formula	C₃₂ H₂₇ N O₂
Molecular Weight	457.562
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O
SMILES	CACTVS	3.385	CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	1.9.2	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5
Canonical SMILES	CACTVS	3.385	CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5
InChI	InChI	1.03	InChI=1S/C32H27NO2/c1-2-29(32(23-13-17-27(34)18-14-23)24-15-19-28(35)20-16-24)25-9-5-10-26(21-25)33-31-12-6-8-22-7-3-4-11-30(22)31/h3-21,33-35H,2H2,1H3
InChIKey	InChI	1.03	DUNBTGNJKIWECA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137348334

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