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Nonacyclo[35.3.1.1(4,8).1(7,11).1(14,18).1(17,21).1(24,28).1(27,31).1(34,38)]octate traconta-1(41),2,4,6,8(48),9,11(47),12,14,16,18(46),19,21(45),22,24,2 6,28(44),29,31(43),32,34,36,38(42),39-tetracosaene
SpectraBase Compound ID 6x5wwsveWm2
InChI InChI=1S/C48H32/c1-2-34-10-18-44-28-36(12-20-43(44)26-34)5-6-38-14-22-48-32-40(16-24-47(48)30-38)8-7-39-15-23-45-29-37(13-21-46(45)31-39)4-3-35-11-19-41-25-33(1)9-17-42(41)27-35/h1-32H/b2-1-,4-3-,6-5-,8-7-,33-1-,34-2+,35-3+,36-5-,37-4-,38-6+,39-7+,40-8-
InChIKey YUDLUNANXCXQGB-FSFQPNGMSA-N
Mol Weight 608.8 g/mol
Molecular Formula C48H32
Exact Mass 608.250401 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3qPLfT4AAir
Name Nonacyclo[35.3.1.1(4,8).1(7,11).1(14,18).1(17,21).1(24,28).1(27,31).1(34,38)]octate traconta-1(41),2,4,6,8(48),9,11(47),12,14,16,18(46),19,21(45),22,24,2 6,28(44),29,31(43),32,34,36,38(42),39-tetracosaene
CAS Registry Number 72862-28-3
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C48H32
InChI InChI=1S/C48H32/c1-2-34-10-18-44-28-36(12-20-43(44)26-34)5-6-38-14-22-48-32-40(16-24-47(48)30-38)8-7-39-15-23-45-29-37(13-21-46(45)31-39)4-3-35-11-19-41-25-33(1)9-17-42(41)27-35/h1-32H/b2-1-,4-3-,6-5-,8-7-,33-1-,34-2+,35-3+,36-5-,37-4-,38-6+,39-7+,40-8-
InChIKey YUDLUNANXCXQGB-FSFQPNGMSA-N
Molecular Weight 608.784 g/mol
SMILES c12c3cc(\C=C/c4cc5ccc(\C=C/c6cc7ccc(cc7cc6)\C=C/c6cc7ccc(cc7cc6)\C=C/c(c1)cc3)cc5cc4)cc2
SPLASH splash10-0a4i-0000009000-60e0705d7a844a98773e
Source of Spectrum SB-33-447-0
Synonyms nonacyclo[35.3.1.1(4,8).1(7,11).1(14,18).1(17,21).1(24,28).1(27,31).1(34,38)]octatetraconta-1(41),2,4(48),5,7,7(47),8,10,12,14(46),15,17,19,21(45),22,24,25,27,29,31(43),32,34(42),35,37,39-pentacosaene [2(4)](2,6)naphthalenophanetetraene
Wiley ID 1410806