1-[(1E,3E)-4-(Ferrocenyl)buta-1,3-dienyl]corannulene

SpectraBase Compound ID	5izA1SW5YG0
InChI	InChI=1S/C29H17.C5H5.Fe/c1-2-6-18(5-1)7-3-4-8-22-17-23-14-13-20-10-9-19-11-12-21-15-16-24(22)29-27(21)25(19)26(20)28(23)29;1-2-4-5-3-1;/h1-17H;1-5H;/q2*-1;+2/b7-3+,8-4+;;
InChIKey	LMJUJGGMXZWNLQ-SAVPNDSOSA-N Google Search
Mol Weight	486.4 g/mol
Molecular Formula	C34H22Fe
Exact Mass	486.107087 g/mol

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SpectraBase Spectrum ID	GhGtULSLAmz
Name	1-[(1E,3E)-4-(Ferrocenyl)buta-1,3-dienyl]corannulene
Alternate Name(s)	iron(II) 2-((1E,3E)-4-(dibenzo[ghi,mno]fluoranthen-1-yl)buta-1,3-dien-1-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C34H22Fe
InChI	InChI=1S/C29H17.C5H5.Fe/c1-2-6-18(5-1)7-3-4-8-22-17-23-14-13-20-10-9-19-11-12-21-15-16-24(22)29-27(21)25(19)26(20)28(23)29;1-2-4-5-3-1;/h1-17H;1-5H;/q2*-1;+2/b7-3+,8-4+;;
InChIKey	LMJUJGGMXZWNLQ-SAVPNDSOSA-N
Literature Reference DOI	10.1002/ejic.201402667
Molecular Weight	486.395 g/mol
SMILES	c1c(c2ccc3c4c5c(cc3)ccc3c5c(c24)c1cc3)\C=C\C=C\c1[cH-]ccc1.[Fe+2].[cH-]1cccc1
SPLASH	splash10-000i-0903500000-591c5753b6bf61a01b37
Source of Spectrum	U2-2014-5400-3d
Wiley ID	1789098