Question 1

What is the IUPAC name of [4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate?

Accepted Answer

The IUPAC name of [4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate (CID 158099382) is [4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate.

Question 2

What is the SMILES notation for [4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate?

Accepted Answer

The canonical SMILES for [4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate is CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCS(=O)(=O)[O-].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)CCC[N+](C)(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)CCC[N+](C)(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.

Question 3

What is the InChIKey of [4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate?

Accepted Answer

The InChIKey is FPBNDLGLTHLMEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C210H220N16O52Si16.C12H32O5SSi3/c1-219(123-67-83-131(84-68-123)251-163-115-155(227)171-179(187(163)211)203(243)147-59-35-27-51-139(147)195(171)235)99-43-107-279(11,12)259-287-267-289(261-281(15,16)109-45-101-221(3)125-71-87-133(88-72-125)253-165-117-157(229)173-181(189(165)213)205(245)149-61-37-29-53-141(149)197(173)237)269-288(260-280(13,14)108-44-100-220(2)124-69-85-132(86-70-124)252-164-116-156(228)172-180(188(164)212)204(244)148-60-36-28-52-140(148)196(172)236)270-290(268-287,262-282(17,18)110-46-102-222(4)126-73-89-134(90-74-126)254-166-118-158(230)174-182(190(166)214)206(246)150-62-38-30-54-142(150)198(174)238)274-294(266-286(25,26)114-50-106-226(9,10)130-81-97-138(98-82-130)258-170-122-162(234)178-186(194(170)218)210(250)154-66-42-34-58-146(154)202(178)242)276-291(271-287,263-283(19,20)111-47-103-223(5)127-75-91-135(92-76-127)255-167-119-159(231)175-183(191(167)215)207(247)151-63-39-31-55-143(151)199(175)239)275-293(273-289,265-285(23,24)113-49-105-225(7,8)129-79-95-137(96-80-129)257-169-121-161(233)177-185(193(169)217)209(249)153-65-41-33-57-145(153)201(177)241)277-292(272-288,278-294)264-284(21,22)112-48-104-224(6)128-77-93-136(94-78-128)256-168-120-160(232)176-184(192(168)216)208(248)152-64-40-32-56-144(152)200(176)240;1-8-9-11-19(2,3)16-21(6,7)17-20(4,5)12-10-18(13,14)15/h27-42,51-98,115-122H,43-50,99-114H2,1-26H3,(H22-2,211,212,213,214,215,216,217,218,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250);8-12H2,1-7H3,(H,13,14,15)/p+1.

Question 4

What are the key properties of [4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate?

Accepted Answer

[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate has a molecular weight of 4623.22 g/mol, XLogP of 40.31, 82 rotatable bonds, 16 hydrogen bond donors, and 71 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate is sourced from PubChem (CID 158099382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate
PubChem CID	158099382
Molecular Formula	C222H253N16O57SSi19+
Molecular Weight	4623.22 g/mol
Exact Mass	4618.27
IUPAC Name	[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-[3-[[3,5,7,9,11,15-hexakis[[3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-methylanilino]propyl-dimethylsilyl]oxy]-13-[3-[[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenyl]-dimethylazaniumyl]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]-dimethylazanium;2-[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]ethanesulfonate
SMILES	CCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCS(=O)(=O)[O-].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)CCC[N+](C)(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)CCC[N+](C)(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
InChI	InChI=1S/C210H220N16O52Si16.C12H32O5SSi3/c1-219(123-67-83-131(84-68-123)251-163-115-155(227)171-179(187(163)211)203(243)147-59-35-27-51-139(147)195(171)235)99-43-107-279(11,12)259-287-267-289(261-281(15,16)109-45-101-221(3)125-71-87-133(88-72-125)253-165-117-157(229)173-181(189(165)213)205(245)149-61-37-29-53-141(149)197(173)237)269-288(260-280(13,14)108-44-100-220(2)124-69-85-132(86-70-124)252-164-116-156(228)172-180(188(164)212)204(244)148-60-36-28-52-140(148)196(172)236)270-290(268-287,262-282(17,18)110-46-102-222(4)126-73-89-134(90-74-126)254-166-118-158(230)174-182(190(166)214)206(246)150-62-38-30-54-142(150)198(174)238)274-294(266-286(25,26)114-50-106-226(9,10)130-81-97-138(98-82-130)258-170-122-162(234)178-186(194(170)218)210(250)154-66-42-34-58-146(154)202(178)242)276-291(271-287,263-283(19,20)111-47-103-223(5)127-75-91-135(92-76-127)255-167-119-159(231)175-183(191(167)215)207(247)151-63-39-31-55-143(151)199(175)239)275-293(273-289,265-285(23,24)113-49-105-225(7,8)129-79-95-137(96-80-129)257-169-121-161(233)177-185(193(169)217)209(249)153-65-41-33-57-145(153)201(177)241)277-292(272-288,278-294)264-284(21,22)112-48-104-224(6)128-77-93-136(94-78-128)256-168-120-160(232)176-184(192(168)216)208(248)152-64-40-32-56-144(152)200(176)240;1-8-9-11-19(2,3)16-21(6,7)17-20(4,5)12-10-18(13,14)15/h27-42,51-98,115-122H,43-50,99-114H2,1-26H3,(H22-2,211,212,213,214,215,216,217,218,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250);8-12H2,1-7H3,(H,13,14,15)/p+1
InChIKey	FPBNDLGLTHLMEQ-UHFFFAOYSA-O
XLogP	40.31
TPSA	996.66 Å²
H-Bond Donors	16
H-Bond Acceptors	71
Rotatable Bonds	82
Heavy Atoms	315
Complexity	—

Rule	Value
MW ≤ 500	4623.22
LogP ≤ 5	40.31
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	71

Molecular Properties

Lipinski Rule of Five

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