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1,3,5-Tris[12-(bis(3-ethylthio)propyl)methylsilyl)-1,12-dicarba-closo-dodecaboran-1-yl]benzene

View entire compound with spectra: 1 MS (GC)

1,3,5-Tris[12-(bis(3-ethylthio)propyl)methylsilyl)-1,12-dicarba-closo-dodecaboran-1-yl]benzene
SpectraBase Compound ID 8Kt0fbEWuvN
InChI InChI=1S/C45H108B30S6Si3/c1-10-76-22-16-28-82(7,29-17-23-77-11-2)43-61-46-40(47(46,61)49(40)50(40)48(40,46)62(43,46,61)64(43,48,50)65(43,49,50)63(43,47,49)61)37-34-38(41-51-52(41)54(41)55(41)53(41,51)67(51)44(83(8,30-18-24-78-12-3)31-19-25-79-13-4)66(51,52,67)68(44,52,54)70(44,54,55)69(44,53,55)67)36-39(35-37)42-56-57(42)59(42)60(42)58(42,56)72(56)45(84(9,32-20-26-80-14-5)33-21-27-81-15-6)71(56,57,72)73(45,57,59)75(45,59,60)74(45,58,60)72/h34-36,46-75H,10-33H2,1-9H3
InChIKey XXEPAFKWQVBXPO-UHFFFAOYSA-N
Mol Weight 1250 g/mol
Molecular Formula C45H108B30S6Si3
Exact Mass 1254.887465 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2QOPCjcLTlw
Name 1,3,5-Tris[12-(bis(3-ethylthio)propyl)methylsilyl)-1,12-dicarba-closo-dodecaboran-1-yl]benzene
Alternate Name(s) 1,3,5-Tris[12-(bis(3-ethylthio)propyl)dimethylsilyl)-1,12-dicarba-closo-dodecaboran-1-yl]benzene {8-[3,5-bis(11-{bis[3-(ethylsulfanyl)propyl](methyl)silyl}-1,2,3,4,5,6,7,9,10,12-decaboranonadecacyclo[4.4.1.1(1,2).0(1,3).0(2,4).0(2,8).0(3,5).0(3,11).0(4,7).0(4,8).0(5,7).0(5,11).0(6,9).0(6,10).0(7,9).0(10,11).0(8,12).0(9,12).0(10,12)]dodecan-8-yl)phenyl]-1,2,3,4,5,6,7,9,10,12-decaboranonadecacyclo[4.4.1.1(1,2).0(1,3).0(2,4).0(2,8).0(3,5).0(3,11).0(4,7).0(4,8).0(5,7).0(5,11).0(6,9).0(6,10).0(7,9).0(10,11).0(8,12).0(9,12).0(10,12)]dodecan-11-yl}bis[3-(ethylsulfanyl)propyl]methylsilane
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Formula C45H108B30S6Si3
InChI InChI=1S/C45H108B30S6Si3/c1-10-76-22-16-28-82(7,29-17-23-77-11-2)43-61-46-40(47(46,61)49(40)50(40)48(40,46)62(43,46,61)64(43,48,50)65(43,49,50)63(43,47,49)61)37-34-38(41-51-52(41)54(41)55(41)53(41,51)67(51)44(83(8,30-18-24-78-12-3)31-19-25-79-13-4)66(51,52,67)68(44,52,54)70(44,54,55)69(44,53,55)67)36-39(35-37)42-56-57(42)59(42)60(42)58(42,56)72(56)45(84(9,32-20-26-80-14-5)33-21-27-81-15-6)71(56,57,72)73(45,57,59)75(45,59,60)74(45,58,60)72/h34-36,46-75H,10-33H2,1-9H3
InChIKey XXEPAFKWQVBXPO-UHFFFAOYSA-N
Molecular Weight 1250.274 g/mol
SMILES [C]1234([BH]567[BH]448[BH]559[BH]88%10[C]55%11([Si](CCCSCC)(CCCSCC)C)[BH]88%12[BH]24%10[BH]3%122[BH]%1183[BH]162[BH]7953)c1cc([C]2345[BH]678[BH]559[BH]88%10[BH]99%11[C]%10%10%12([Si](CCCSCC)(CCCSCC)C)[BH]686[BH]373[BH]447[BH]%1263[BH]9%107[BH]25%114)cc([C]2345[BH]678[BH]559[BH]%10%11%12[BH]696[C]%109%10([Si](CCCSCC)(CCCSCC)C)[BH]766[BH]282[BH]337[BH]962[BH]%12%103[BH]45%117)c1
SPLASH splash10-0002-5900001050-d9ee3ca21295ad4c0a13
Source of Spectrum C-119-3916-8
Wiley ID 760367