Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3
SMILES Cc1c(C)c(c2cnc3c(c2)nc2c(n3)c3ccc(cc3c3c2ccc(c3)N2c3ccccc3C(c3c2cccc3)(C)C)N2c3ccccc3C(c3c2cccc3)(C)C)c(c(c1c1cnc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C)C)C
InChI Key VXSJUXHHISIOCI-UHFFFAOYSA-N
Molecular Formula C108H84N10
Exact Mass 1521.890 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630
Version
Author Jason Hofmann
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:42:01.204884
MetadataModified 2025-01-29T16:34:27.187225
MetadataPublished 2024-11-25
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
No additional information available for this Dataset.