9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone

C198H222N12O24S6 — CID 177498098

IUPAC9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone
SMILESCCCCC(CC)CN1C(=O)c2ccc3c4c(c5sc(-c6c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c6-c6cc7c8c9c(ccc%10c9c(c7s6)C(=O)N(CC(CC)CCCC)C%10=O)C(=O)N(CC(CC)CCCC)C8=O)cc5c(c24)C1=O)C(=O)N(CC(CC)CCCC)C3=O
InChIInChI=1S/C198H222N12O24S6/c1-25-49-61-103(37-13)91-199-175(211)115-73-79-121-145-139(115)151(187(199)223)127-85-133(235-169(127)163(145)193(229)205(181(121)217)97-109(43-19)67-55-31-7)157-158(134-86-128-152-140-116(176(212)200(188(152)224)92-104(38-14)62-50-26-2)74-80-122-146(140)164(170(128)236-134)194(230)206(182(122)218)98-110(44-20)68-56-32-8)160(136-88-130-154-142-118(178(214)202(190(154)226)94-106(40-16)64-52-28-4)76-82-124-148(142)166(172(130)238-136)196(232)208(184(124)220)100-112(46-22)70-58-34-10)162(138-90-132-156-144-120(180(216)204(192(156)228)96-108(42-18)66-54-30-6)78-84-126-150(144)168(174(132)240-138)198(234)210(186(126)222)102-114(48-24)72-60-36-12)161(137-89-131-155-143-119(179(215)203(191(155)227)95-107(41-17)65-53-29-5)77-83-125-149(143)167(173(131)239-137)197(233)209(185(125)221)101-113(47-23)71-59-35-11)159(157)135-87-129-153-141-117(177(213)201(189(153)225)93-105(39-15)63-51-27-3)75-81-123-147(141)165(171(129)237-135)195(231)207(183(123)219)99-111(45-21)69-57-33-9/h73-90,103-114H,25-72,91-102H2,1-24H3
InChIKeyBWNXUPMJNAXWAG-UHFFFAOYSA-N
MW3346.42 g/mol
LogP47.64
Rot. Bonds78

About 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone

9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone (PubChem CID 177498098) has the molecular formula C198H222N12O24S6 and a molecular weight of 3346.42 g/mol. Its IUPAC name is 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone.

Molecular Properties

Compound Name9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone
PubChem CID177498098
Molecular FormulaC198H222N12O24S6
Molecular Weight3346.42 g/mol
Exact Mass3343.48
IUPAC Name9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone
SMILESCCCCC(CC)CN1C(=O)c2ccc3c4c(c5sc(-c6c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c6-c6cc7c8c9c(ccc%10c9c(c7s6)C(=O)N(CC(CC)CCCC)C%10=O)C(=O)N(CC(CC)CCCC)C8=O)cc5c(c24)C1=O)C(=O)N(CC(CC)CCCC)C3=O
InChIInChI=1S/C198H222N12O24S6/c1-25-49-61-103(37-13)91-199-175(211)115-73-79-121-145-139(115)151(187(199)223)127-85-133(235-169(127)163(145)193(229)205(181(121)217)97-109(43-19)67-55-31-7)157-158(134-86-128-152-140-116(176(212)200(188(152)224)92-104(38-14)62-50-26-2)74-80-122-146(140)164(170(128)236-134)194(230)206(182(122)218)98-110(44-20)68-56-32-8)160(136-88-130-154-142-118(178(214)202(190(154)226)94-106(40-16)64-52-28-4)76-82-124-148(142)166(172(130)238-136)196(232)208(184(124)220)100-112(46-22)70-58-34-10)162(138-90-132-156-144-120(180(216)204(192(156)228)96-108(42-18)66-54-30-6)78-84-126-150(144)168(174(132)240-138)198(234)210(186(126)222)102-114(48-24)72-60-36-12)161(137-89-131-155-143-119(179(215)203(191(155)227)95-107(41-17)65-53-29-5)77-83-125-149(143)167(173(131)239-137)197(233)209(185(125)221)101-113(47-23)71-59-35-11)159(157)135-87-129-153-141-117(177(213)201(189(153)225)93-105(39-15)63-51-27-3)75-81-123-147(141)165(171(129)237-135)195(231)207(183(123)219)99-111(45-21)69-57-33-9/h73-90,103-114H,25-72,91-102H2,1-24H3
InChIKeyBWNXUPMJNAXWAG-UHFFFAOYSA-N
XLogP47.64
TPSA448.56 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds78
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003346.42
LogP ≤ 547.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
CID 126632900
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132938430
2-butoxy-9-[5-[5-[9-butoxy-6,13-bis(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 165412381
7,18-bis(2-ethylhexyl)-11,22-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122395305
2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
CID 54531572
6-(2-ethylhexyl)-13-(2-methylbutyl)-7,14-bis(sulfanylidene)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,12-dione;6-(2-ethylhexyl)-13-(2-methylbutyl)-14-sulfanylidene-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12-trione
CID 123611859
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
11,14,22,26-tetrachloro-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59194256
7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 130332709

Frequently Asked Questions

What is the IUPAC name of 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone?
The IUPAC name of 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone (CID 177498098) is 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone.
What is the SMILES notation for 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone?
The canonical SMILES for 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone is CCCCC(CC)CN1C(=O)c2ccc3c4c(c5sc(-c6c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c(-c7cc8c9c%10c(ccc%11c%10c(c8s7)C(=O)N(CC(CC)CCCC)C%11=O)C(=O)N(CC(CC)CCCC)C9=O)c6-c6cc7c8c9c(ccc%10c9c(c7s6)C(=O)N(CC(CC)CCCC)C%10=O)C(=O)N(CC(CC)CCCC)C8=O)cc5c(c24)C1=O)C(=O)N(CC(CC)CCCC)C3=O.
What is the InChIKey of 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone?
The InChIKey is BWNXUPMJNAXWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C198H222N12O24S6/c1-25-49-61-103(37-13)91-199-175(211)115-73-79-121-145-139(115)151(187(199)223)127-85-133(235-169(127)163(145)193(229)205(181(121)217)97-109(43-19)67-55-31-7)157-158(134-86-128-152-140-116(176(212)200(188(152)224)92-104(38-14)62-50-26-2)74-80-122-146(140)164(170(128)236-134)194(230)206(182(122)218)98-110(44-20)68-56-32-8)160(136-88-130-154-142-118(178(214)202(190(154)226)94-106(40-16)64-52-28-4)76-82-124-148(142)166(172(130)238-136)196(232)208(184(124)220)100-112(46-22)70-58-34-10)162(138-90-132-156-144-120(180(216)204(192(156)228)96-108(42-18)66-54-30-6)78-84-126-150(144)168(174(132)240-138)198(234)210(186(126)222)102-114(48-24)72-60-36-12)161(137-89-131-155-143-119(179(215)203(191(155)227)95-107(41-17)65-53-29-5)77-83-125-149(143)167(173(131)239-137)197(233)209(185(125)221)101-113(47-23)71-59-35-11)159(157)135-87-129-153-141-117(177(213)201(189(153)225)93-105(39-15)63-51-27-3)75-81-123-147(141)165(171(129)237-135)195(231)207(183(123)219)99-111(45-21)69-57-33-9/h73-90,103-114H,25-72,91-102H2,1-24H3.
What are the key properties of 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone?
9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone has a molecular weight of 3346.42 g/mol, XLogP of 47.64, 78 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone is sourced from PubChem (CID 177498098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).