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12d..beta.-Methyl-4b.beta,8b.beta,12b..beta.-tris(butylsulfanyl)-4b,8b,12b,12d-tetrahydrodibenzo[2,3:4,5]pentaleno[1,6-ab]indene

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

12d..beta.-Methyl-4b.beta,8b.beta,12b..beta.-tris(butylsulfanyl)-4b,8b,12b,12d-tetrahydrodibenzo[2,3:4,5]pentaleno[1,6-ab]indene
SpectraBase Compound ID LUBUaooC6ys
InChI InChI=1S/C35H42S3/c1-5-8-23-36-33-26-17-11-13-19-28(26)34(37-24-9-6-2)30-21-15-16-22-31(30)35(32(33,34)4,38-25-10-7-3)29-20-14-12-18-27(29)33/h11-22H,5-10,23-25H2,1-4H3/t32-,33-,34+,35-
InChIKey OLNQPMYCYADTJS-JBWBXQQCSA-N
Mol Weight 558.9 g/mol
Molecular Formula C35H42S3
Exact Mass 558.244865 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DKnKftEINQW
Name 12D..beta.-Methyl-4B.beta,8B.beta,12B..beta.-tris(butylsulfanyl)-4B,8B,12B,12D-tetrahydrodibenzo[2,3:4,5]pentaleno[1,6-ab]indene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 558.244864874 u
Formula C35H42S3
InChI InChI=1S/C35H42S3/c1-5-8-23-36-33-26-17-11-13-19-28(26)34(37-24-9-6-2)30-21-15-16-22-31(30)35(32(33,34)4,38-25-10-7-3)29-20-14-12-18-27(29)33/h11-22H,5-10,23-25H2,1-4H3/t32-,33-,34+,35-
InChIKey OLNQPMYCYADTJS-JBWBXQQCSA-N
Molecular Weight 558.901 g/mol
SMILES C12([C@]3(C=4C=CC=CC4[C@@]2(C=2C=CC=CC2[C@@]1(C=1C=CC=CC31)SCCCC)SCCCC)SCCCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.966908