Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

molecular Image
InChI InChI=1S/C121H68S24/c1-17-89(122-33-1)81-61-105(138-113(81)97-25-9-41-130-97)69-49-70(106-62-82(90-18-2-34-123-90)114(139-106)98-26-10-42-131-98)54-77(53-69)121(78-55-71(107-63-83(91-19-3-35-124-91)115(140-107)99-27-11-43-132-99)50-72(56-78)108-64-84(92-20-4-36-125-92)116(141-108)100-28-12-44-133-100,79-57-73(109-65-85(93-21-5-37-126-93)117(142-109)101-29-13-45-134-101)51-74(58-79)110-66-86(94-22-6-38-127-94)118(143-110)102-30-14-46-135-102)80-59-75(111-67-87(95-23-7-39-128-95)119(144-111)103-31-15-47-136-103)52-76(60-80)112-68-88(96-24-8-40-129-96)120(145-112)104-32-16-48-137-104/h1-68H
SMILES c1csc(c1)c1sc(cc1c1cccs1)c1cc(cc(c1)C(c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)(c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)c1cc(cc(c1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1cccs1)c1cccs1
InChI Key NZRGEUHFRWVDMW-UHFFFAOYSA-N
Exact Mass 2291.395 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/NZRGEUHFRWVDMW-UHFFFAOYSA-N/CHMO0001150
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-28
Related Molecule
  • 5-[3-(4,5-dithiophen-2-ylthiophen-2-yl)-5-[tris[3,5-bis(4,5-dithiophen-2-ylthiophen-2-yl)phenyl]methyl]phenyl]-2,3-dithiophen-2-ylthiophene
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : SVS-X25034

    date : 20250224

    starting time : 10.49 h

    label : SVS-3848

    id : 356836

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    No additional information available for this Dataset.