Indium, (benzenethiolato)[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-

SpectraBase Compound ID	5ZtrttwDndj
InChI	InChI=1S/C36H44N4.C6H6S.In/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;7-6-4-2-1-3-5-6;/h17-20H,9-16H2,1-8H3;1-5,7H;/q-2;;+3/p-1/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;
InChIKey	QDNQKDPSFCRJIC-YAJYDHHFSA-M Google Search
Mol Weight	756.8 g/mol
Molecular Formula	C42H49InN4S
Exact Mass	756.271673 g/mol

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SpectraBase Spectrum ID	7S0fjaLMlnx
Name	Indium, (benzenethiolato)[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-5-12)-
CAS Registry Number	63221-27-2
Comments	Less than 3 mono-isotopic peaks
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C42H49InN4S
InChI	InChI=1S/C36H44N4.C6H6S.In/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;7-6-4-2-1-3-5-6;/h17-20H,9-16H2,1-8H3;1-5,7H;/q-2;;+3/p-1/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;
InChIKey	QDNQKDPSFCRJIC-YAJYDHHFSA-M
Molecular Weight	756.760 g/mol
SMILES	c12[n]3[In]([n]4c(cc5c(c(c(c2)n5)CC)CC)c(c(c4cc2nc(cc3c(CC)c1CC)c(CC)c2CC)CC)CC)Sc1ccccc1
SPLASH	splash10-0002-0000009000-3ef4a1751fe0e7adbfba
Source of Spectrum	KA-1980-2084-2
Synonyms	21H,23H-porphine, 2,3,7,8,12,13,17,18-octaethyl-, indium complex 4,5,9,10,14,15,19,20-octaethyl-22-(phenylsulfanyl)-21,23,24,25-tetraaza-22-indahexacyclo[9.9.3.1(3,6).1(13,16).0(8,23).0(18,21)]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene Phenylthio[2,3,7,8,12,13,17,18-octaethylporphyrinato]indium
Wiley ID	1416451