4-{3-{2-[4-(1,7-dicarba-closododecaboran-1-ylmethyl)phenyl]ethynyl}phenyl}amino-6,7-bis(2-methyloxyethyloxy)quinazoline

SpectraBase Compound ID	72ujmOcxydk
InChI	InChI=1S/C31H39B10N3O4/c1-45-12-14-47-27-17-25-26(18-28(27)48-15-13-46-2)42-20-43-29(25)44-24-5-3-4-22(16-24)9-6-21-7-10-23(11-8-21)19-31-32-30-33(31,32)35(30)36(30)34(30,32)37(31,32)39(31)38(31,33,35)41(35,36,39)40(34,36,37)39/h3-5,7-8,10-11,16-18,20,30,32-41H,12-15,19H2,1-2H3,(H,42,43,44)
InChIKey	AWPKIFLTXNVHMV-UHFFFAOYSA-N Google Search
Mol Weight	626 g/mol
Molecular Formula	C31H39B10N3O4
Exact Mass	627.387108 g/mol

View the Full Spectrum for FREE!

SpectraBase Spectrum ID	HOxxfLGB0Ph
Name	4-{3-{2-[4-(1,7-dicarba-closododecaboran-1-ylmethyl)phenyl]ethynyl}phenyl}amino-6,7-bis(2-methyloxyethyloxy)quinazoline
Appearance	Yellow solid
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	627.387108444 u
Formula	C31H39B10N3O4
InChI	InChI=1S/C31H39B10N3O4/c1-45-12-14-47-27-17-25-26(18-28(27)48-15-13-46-2)42-20-43-29(25)44-24-5-3-4-22(16-24)9-6-21-7-10-23(11-8-21)19-31-32-30-33(31,32)35(30)36(30)34(30,32)37(31,32)39(31)38(31,33,35)41(35,36,39)40(34,36,37)39/h3-5,7-8,10-11,16-18,20,30,32-41H,12-15,19H2,1-2H3,(H,42,43,44)
InChIKey	AWPKIFLTXNVHMV-UHFFFAOYSA-N
Instrument Name	Shimadzu QP-2010
Ionization Type	EI
Literature Reference DOI	10.1002/chem.201701965
Molecular Weight	625.770 g/mol
Quality	158
SMILES	N(C=1C=CC=C(C#CC=2C=CC(C[C]3456[BH]789[BH]%10%11%12[CH]77%13[BH]686[BH]778[BH]%11%13%11[BH]%10%10%13[BH]8%118[BH]367[BH]5%138[BH]49%12%10)=CC2)C1)C=1N=CN=C2C=C(OCCOC)C(OCCOC)=CC12
SPLASH	splash10-004i-2000039000-26da50598bbbf7967d48
Source of Spectrum	QE-23-SM33-19 (DOI: 10.1002/chem.201701965)
Wiley ID	1909340