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Trans,trans,trans-1,2,2A,10B-tetrahydro-1,2-bis-(2-benzo(C)phenanthryl)cyclobuta(L)phenanthrene

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

Trans,trans,trans-1,2,2A,10B-tetrahydro-1,2-bis-(2-benzo(C)phenanthryl)cyclobuta(L)phenanthrene
SpectraBase Compound ID BSXkXFzCYBr
InChI InChI=1S/C52H34/c1-3-11-39-31(9-1)17-23-35-25-19-33-21-27-37(29-45(33)47(35)39)49-50(52-44-16-8-6-14-42(44)41-13-5-7-15-43(41)51(49)52)38-28-22-34-20-26-36-24-18-32-10-2-4-12-40(32)48(36)46(34)30-38/h1-30,49-52H/t49-,50-,51-,52-/m1/s1
InChIKey SQYQLJGLGRELBN-MELFUQDXSA-N
Mol Weight 658.8 g/mol
Molecular Formula C52H34
Exact Mass 658.266051 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CTDlXxfmkmA
Name Trans,trans,trans-1,2,2A,10B-tetrahydro-1,2-bis-(2-benzo(C)phenanthryl)cyclobuta(L)phenanthrene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 658.266051095 u
Formula C52H34
InChI InChI=1S/C52H34/c1-3-11-39-31(9-1)17-23-35-25-19-33-21-27-37(29-45(33)47(35)39)49-50(52-44-16-8-6-14-42(44)41-13-5-7-15-43(41)51(49)52)38-28-22-34-20-26-36-24-18-32-10-2-4-12-40(32)48(36)46(34)30-38/h1-30,49-52H/t49-,50-,51-,52-/m1/s1
InChIKey SQYQLJGLGRELBN-MELFUQDXSA-N
SMILES [C@@]12([C@@](C3=CC=CC=C3C3=C2C=CC=C3)([H])[C@@]([C@]1(C=1C=C2C3=C4C(C=CC=C4)=CC=C3C=CC2=CC1)[H])(C=1C=C2C3=C4C(C=CC=C4)=CC=C3C=CC2=CC1)[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.811901