4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C332H277F5I70O44S2 — CID 159612945

About 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 159612945) has the molecular formula C332H277F5I70O44S2 and a molecular weight of 14013.23 g/mol. Its IUPAC name is 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 159612945
• Molecular Formula: C332H277F5I70O44S2
• Molecular Weight: 14013.23 g/mol
• Exact Mass: 14009.19
• IUPAC Name: 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C282H216I70O35.C20H27F5O7S.C18H13S.C12H22O2/c1-3-109(144-39-179(284)214(319)74-249(144)354)5-111(146-41-181(286)216(321)76-251(146)356)7-113(148-43-183(288)218(323)78-253(148)358)9-115(150-45-185(290)220(325)80-255(150)360)11-117(152-47-187(292)222(327)82-257(152)362)13-119(154-49-189(294)224(329)84-259(154)364)15-121(156-51-191(296)226(331)86-261(156)366)17-123(158-53-193(298)228(333)88-263(158)368)19-125(160-55-195(300)230(335)90-265(160)370)21-127(162-57-197(302)232(337)92-267(162)372)23-129(164-59-199(304)234(339)94-269(164)374)25-131(166-61-201(306)236(341)96-271(166)376)27-133(168-63-203(308)238(343)98-273(168)378)29-135(170-65-205(310)240(345)100-275(170)380)31-137(172-67-207(312)242(347)102-277(172)382)33-139(174-69-209(314)244(349)104-279(174)384)35-141(176-71-211(316)246(351)106-281(176)386)37-142(177-72-212(317)247(352)107-282(177)387)36-140(175-70-210(315)245(350)105-280(175)385)34-138(173-68-208(313)243(348)103-278(173)383)32-136(171-66-206(311)241(346)101-276(171)381)30-134(169-64-204(309)239(344)99-274(169)379)28-132(167-62-202(307)237(342)97-272(167)377)26-130(165-60-200(305)235(340)95-270(165)375)24-128(163-58-198(303)233(338)93-268(163)373)22-126(161-56-196(301)231(336)91-266(161)371)20-124(159-54-194(299)229(334)89-264(159)369)18-122(157-52-192(297)227(332)87-262(157)367)16-120(155-50-190(295)225(330)85-260(155)365)14-118(153-48-188(293)223(328)83-258(153)363)12-116(151-46-186(291)221(326)81-256(151)361)10-114(149-44-184(289)219(324)79-254(149)359)8-112(147-42-182(287)217(322)77-252(147)357)6-110(145-40-180(285)215(320)75-250(145)355)4-108(2)143-38-178(283)213(318)73-248(143)353;1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h38-142,353-387H,3-37H2,1-2H3;11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H;5-9H2,1-4H3/q;;+1;/p-1
• InChIKey: MMXXEOPZEMEMEJ-UHFFFAOYSA-M
• XLogP: 122.08
• TPSA: 844.15 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 44
• Rotatable Bonds: 115
• Heavy Atoms: 453
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	14013.23
LogP ≤ 5	122.08
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 159612945) is 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O)c1cc(I)c(I)cc1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is MMXXEOPZEMEMEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C282H216I70O35.C20H27F5O7S.C18H13S.C12H22O2/c1-3-109(144-39-179(284)214(319)74-249(144)354)5-111(146-41-181(286)216(321)76-251(146)356)7-113(148-43-183(288)218(323)78-253(148)358)9-115(150-45-185(290)220(325)80-255(150)360)11-117(152-47-187(292)222(327)82-257(152)362)13-119(154-49-189(294)224(329)84-259(154)364)15-121(156-51-191(296)226(331)86-261(156)366)17-123(158-53-193(298)228(333)88-263(158)368)19-125(160-55-195(300)230(335)90-265(160)370)21-127(162-57-197(302)232(337)92-267(162)372)23-129(164-59-199(304)234(339)94-269(164)374)25-131(166-61-201(306)236(341)96-271(166)376)27-133(168-63-203(308)238(343)98-273(168)378)29-135(170-65-205(310)240(345)100-275(170)380)31-137(172-67-207(312)242(347)102-277(172)382)33-139(174-69-209(314)244(349)104-279(174)384)35-141(176-71-211(316)246(351)106-281(176)386)37-142(177-72-212(317)247(352)107-282(177)387)36-140(175-70-210(315)245(350)105-280(175)385)34-138(173-68-208(313)243(348)103-278(173)383)32-136(171-66-206(311)241(346)101-276(171)381)30-134(169-64-204(309)239(344)99-274(169)379)28-132(167-62-202(307)237(342)97-272(167)377)26-130(165-60-200(305)235(340)95-270(165)375)24-128(163-58-198(303)233(338)93-268(163)373)22-126(161-56-196(301)231(336)91-266(161)371)20-124(159-54-194(299)229(334)89-264(159)369)18-122(157-52-192(297)227(332)87-262(157)367)16-120(155-50-190(295)225(330)85-260(155)365)14-118(153-48-188(293)223(328)83-258(153)363)12-116(151-46-186(291)221(326)81-256(151)361)10-114(149-44-184(289)219(324)79-254(149)359)8-112(147-42-182(287)217(322)77-252(147)357)6-110(145-40-180(285)215(320)75-250(145)355)4-108(2)143-38-178(283)213(318)73-248(143)353;1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h38-142,353-387H,3-37H2,1-2H3;11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H;5-9H2,1-4H3/q;;+1;/p-1.

What are the key properties of 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 14013.23 g/mol, XLogP of 122.08, 115 rotatable bonds, 35 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-diiodo-2-[4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-tetratriacontakis(2-hydroxy-4,5-diiodophenyl)doheptacontan-2-yl]phenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159612945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).