Question 1

What is the IUPAC name of 1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane?

Accepted Answer

The IUPAC name of 1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane (CID 158814584) is 1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane.

Question 2

What is the SMILES notation for 1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane?

Accepted Answer

The canonical SMILES for 1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane is C=CCN(C)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.CN(CCC[Si](C)(C)O[Si]12O[Si]3(O[Si](C)(C)CCCN(C)c4ccc(Oc5cc(O)c6c(c5N)C(=O)c5ccccc5C6=O)cc4)O[Si]4(O[Si](C)(C)CCCN(C)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)O[Si](O[Si](C)(C)CCCN(C)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)(O1)O[Si]1(O[Si](C)(C)CCCN(C)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)O[Si](O[Si](C)(C)CCCN(C)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)(O2)O[Si](O[Si](C)(C)CCCN(C)c2ccc(Oc5cc(O)c6c(c5N)C(=O)c5ccccc5C6=O)cc2)(O3)O[Si](O[Si](C)(C)CCCN(C)c2ccc(Oc3cc(O)c5c(c3N)C(=O)c3ccccc3C5=O)cc2)(O4)O1)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.C[SiH](C)O[Si]12O[Si]3(O[SiH](C)C)O[Si]4(O[SiH](C)C)O[Si](O[SiH](C)C)(O1)O[Si]1(O[SiH](C)C)O[Si](O[SiH](C)C)(O2)O[Si](O[SiH](C)C)(O3)O[Si](O[SiH](C)C)(O4)O1.

Question 3

What is the InChIKey of 1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane?

Accepted Answer

The InChIKey is IVCLBEGUGKYZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C208H216N16O52Si16.C24H20N2O4.C16H56O20Si16/c1-217(121-65-81-129(82-66-121)249-161-113-153(225)169-177(185(161)209)201(241)145-57-33-25-49-137(145)193(169)233)97-41-105-277(9,10)257-285-265-286(258-278(11,12)106-42-98-218(2)122-67-83-130(84-68-122)250-162-114-154(226)170-178(186(162)210)202(242)146-58-34-26-50-138(146)194(170)234)268-289(261-281(17,18)109-45-101-221(5)125-73-89-133(90-74-125)253-165-117-157(229)173-181(189(165)213)205(245)149-61-37-29-53-141(149)197(173)237)270-287(266-285,259-279(13,14)107-43-99-219(3)123-69-85-131(86-70-123)251-163-115-155(227)171-179(187(163)211)203(243)147-59-35-27-51-139(147)195(171)235)272-291(263-283(21,22)111-47-103-223(7)127-77-93-135(94-78-127)255-167-119-159(231)175-183(191(167)215)207(247)151-63-39-31-55-143(151)199(175)239)273-288(267-285,260-280(15,16)108-44-100-220(4)124-71-87-132(88-72-124)252-164-116-156(228)172-180(188(164)212)204(244)148-60-36-28-52-140(148)196(172)236)271-290(269-286,262-282(19,20)110-46-102-222(6)126-75-91-134(92-76-126)254-166-118-158(230)174-182(190(166)214)206(246)150-62-38-30-54-142(150)198(174)238)275-292(274-289,276-291)264-284(23,24)112-48-104-224(8)128-79-95-136(96-80-128)256-168-120-160(232)176-184(192(168)216)208(248)152-64-40-32-56-144(152)200(176)240;1-3-12-26(2)14-8-10-15(11-9-14)30-19-13-18(27)20-21(22(19)25)24(29)17-7-5-4-6-16(17)23(20)28;1-37(2)17-45-25-46(18-38(3)4)28-49(21-41(9)10)30-47(26-45,19-39(5)6)32-51(23-43(13)14)33-48(27-45,20-40(7)8)31-50(29-46,22-42(11)12)35-52(34-49,36-51)24-44(15)16/h25-40,49-96,113-120,225-232H,41-48,97-112,209-216H2,1-24H3;3-11,13,27H,1,12,25H2,2H3;37-44H,1-16H3.

Question 4

What are the key properties of 1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane?

Accepted Answer

1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane has a molecular weight of 5639.87 g/mol, XLogP of 40.47, 93 rotatable bonds, 18 hydrogen bond donors, and 94 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 158814584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane
PubChem CID	158814584
Molecular Formula	C248H292N18O76Si32
Molecular Weight	5639.87 g/mol
Exact Mass	5633.22
IUPAC Name	1-amino-2-[4-[3-[[3,5,7,9,11,13,15-heptakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilyl]propyl-methylamino]phenoxy]-4-hydroxyanthracene-9,10-dione;1-amino-4-hydroxy-2-[4-[methyl(prop-2-enyl)amino]phenoxy]anthracene-9,10-dione;[3,5,7,9,11,13,15-heptakis(dimethylsilyloxy)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]oxy-dimethylsilane
SMILES	C=CCN(C)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.CN(CCC[Si](C)(C)O[Si]12O[Si]3(O[Si](C)(C)CCCN(C)c4ccc(Oc5cc(O)c6c(c5N)C(=O)c5ccccc5C6=O)cc4)O[Si]4(O[Si](C)(C)CCCN(C)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)O[Si](O[Si](C)(C)CCCN(C)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)(O1)O[Si]1(O[Si](C)(C)CCCN(C)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)O[Si](O[Si](C)(C)CCCN(C)c5ccc(Oc6cc(O)c7c(c6N)C(=O)c6ccccc6C7=O)cc5)(O2)O[Si](O[Si](C)(C)CCCN(C)c2ccc(Oc5cc(O)c6c(c5N)C(=O)c5ccccc5C6=O)cc2)(O3)O[Si](O[Si](C)(C)CCCN(C)c2ccc(Oc3cc(O)c5c(c3N)C(=O)c3ccccc3C5=O)cc2)(O4)O1)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1.C[SiH](C)O[Si]12O[Si]3(O[SiH](C)C)O[Si]4(O[SiH](C)C)O[Si](O[SiH](C)C)(O1)O[Si]1(O[SiH](C)C)O[Si](O[SiH](C)C)(O2)O[Si](O[SiH](C)C)(O3)O[Si](O[SiH](C)C)(O4)O1
InChI	InChI=1S/C208H216N16O52Si16.C24H20N2O4.C16H56O20Si16/c1-217(121-65-81-129(82-66-121)249-161-113-153(225)169-177(185(161)209)201(241)145-57-33-25-49-137(145)193(169)233)97-41-105-277(9,10)257-285-265-286(258-278(11,12)106-42-98-218(2)122-67-83-130(84-68-122)250-162-114-154(226)170-178(186(162)210)202(242)146-58-34-26-50-138(146)194(170)234)268-289(261-281(17,18)109-45-101-221(5)125-73-89-133(90-74-125)253-165-117-157(229)173-181(189(165)213)205(245)149-61-37-29-53-141(149)197(173)237)270-287(266-285,259-279(13,14)107-43-99-219(3)123-69-85-131(86-70-123)251-163-115-155(227)171-179(187(163)211)203(243)147-59-35-27-51-139(147)195(171)235)272-291(263-283(21,22)111-47-103-223(7)127-77-93-135(94-78-127)255-167-119-159(231)175-183(191(167)215)207(247)151-63-39-31-55-143(151)199(175)239)273-288(267-285,260-280(15,16)108-44-100-220(4)124-71-87-132(88-72-124)252-164-116-156(228)172-180(188(164)212)204(244)148-60-36-28-52-140(148)196(172)236)271-290(269-286,262-282(19,20)110-46-102-222(6)126-75-91-134(92-76-126)254-166-118-158(230)174-182(190(166)214)206(246)150-62-38-30-54-142(150)198(174)238)275-292(274-289,276-291)264-284(23,24)112-48-104-224(8)128-79-95-136(96-80-128)256-168-120-160(232)176-184(192(168)216)208(248)152-64-40-32-56-144(152)200(176)240;1-3-12-26(2)14-8-10-15(11-9-14)30-19-13-18(27)20-21(22(19)25)24(29)17-7-5-4-6-16(17)23(20)28;1-37(2)17-45-25-46(18-38(3)4)28-49(21-41(9)10)30-47(26-45,19-39(5)6)32-51(23-43(13)14)33-48(27-45,20-40(7)8)31-50(29-46,22-42(11)12)35-52(34-49,36-51)24-44(15)16/h25-40,49-96,113-120,225-232H,41-48,97-112,209-216H2,1-24H3;3-11,13,27H,1,12,25H2,2H3;37-44H,1-16H3
InChIKey	IVCLBEGUGKYZGR-UHFFFAOYSA-N
XLogP	40.47
TPSA	1204.94 Å²
H-Bond Donors	18
H-Bond Acceptors	94
Rotatable Bonds	93
Heavy Atoms	374
Complexity	—

Rule	Value
MW ≤ 500	5639.87
LogP ≤ 5	40.47
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	94

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions