6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)

C230H260I24N14O40PdS8+4 — CID 158167565

IUPAC6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
SMILESCCCCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCCCC(=O)NCCOc2cccc(C3=C4CCC(=N4)C(c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCCS(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)=c4ccc([n-]4)=C(c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCCS(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)C4=NC(CC4)C(c4cccc(OCCNC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCC)N(CCCS(=O)(=O)O)c6cc(I)c(I)c(I)c65)c4)c4ccc3[n-]4)c2)=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Pd+2]
InChIInChI=1S/C230H258I24N14O28S4.4O3S.Pd/c1-13-17-109-223(5)183(263(121-61-35-51-97-191(273)274)175-141-159(233)209(241)217(249)201(175)223)89-43-25-21-29-47-93-187-227(9,205-179(145-163(237)213(245)221(205)253)267(187)125-73-133-299(287,288)289)113-57-33-49-95-189(271)255-117-129-295-155-85-69-77-149(137-155)197-169-105-103-167(258-169)195(147-75-67-83-153(135-147)293-127-71-81-151(269)79-39-31-55-111-225(7)181(261(119-15-3)173-139-157(231)207(239)215(247)199(173)225)87-41-23-19-27-45-91-185-229(11,115-59-65-131-297(281,282)283)203-177(143-161(235)211(243)219(203)251)265(185)123-63-37-53-99-193(277)278)165-101-102-166(257-165)196(148-76-68-84-154(136-148)294-128-72-82-152(270)80-40-32-56-112-226(8)182(262(120-16-4)174-140-158(232)208(240)216(248)200(174)226)88-42-24-20-28-46-92-186-230(12,116-60-66-132-298(284,285)286)204-178(144-162(236)212(244)220(204)252)266(186)124-64-38-54-100-194(279)280)168-104-106-170(259-168)198(172-108-107-171(197)260-172)150-78-70-86-156(138-150)296-130-118-256-190(272)96-50-34-58-114-228(10)188(268(126-74-134-300(290,291)292)180-146-164(238)214(246)222(254)206(180)228)94-48-30-22-26-44-90-184-224(6,110-18-14-2)202-176(142-160(234)210(242)218(202)250)264(184)122-62-36-52-98-192(275)276;4*1-4(2)3;/h19-30,41-48,67-70,75-78,83-94,101-102,107-108,135-146,169,197H,13-18,31-40,49-66,71-74,79-82,95-100,103-106,109-134H2,1-12H3,(H8-4,255,256,257,258,259,260,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292);;;;;/q;;;;;+2/p+2
InChIKeyFXAPLTHYXXNMNR-UHFFFAOYSA-P
MW7269.32 g/mol
LogP56.18
Rot. Bonds114

About 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)

6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) (PubChem CID 158167565) has the molecular formula C230H260I24N14O40PdS8+4 and a molecular weight of 7269.32 g/mol. Its IUPAC name is 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide).

Molecular Properties

Compound Name6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
PubChem CID158167565
Molecular FormulaC230H260I24N14O40PdS8+4
Molecular Weight7269.32 g/mol
Exact Mass7265.26
IUPAC Name6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
SMILESCCCCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCCCC(=O)NCCOc2cccc(C3=C4CCC(=N4)C(c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCCS(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)=c4ccc([n-]4)=C(c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCCS(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)C4=NC(CC4)C(c4cccc(OCCNC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCC)N(CCCS(=O)(=O)O)c6cc(I)c(I)c(I)c65)c4)c4ccc3[n-]4)c2)=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Pd+2]
InChIInChI=1S/C230H258I24N14O28S4.4O3S.Pd/c1-13-17-109-223(5)183(263(121-61-35-51-97-191(273)274)175-141-159(233)209(241)217(249)201(175)223)89-43-25-21-29-47-93-187-227(9,205-179(145-163(237)213(245)221(205)253)267(187)125-73-133-299(287,288)289)113-57-33-49-95-189(271)255-117-129-295-155-85-69-77-149(137-155)197-169-105-103-167(258-169)195(147-75-67-83-153(135-147)293-127-71-81-151(269)79-39-31-55-111-225(7)181(261(119-15-3)173-139-157(231)207(239)215(247)199(173)225)87-41-23-19-27-45-91-185-229(11,115-59-65-131-297(281,282)283)203-177(143-161(235)211(243)219(203)251)265(185)123-63-37-53-99-193(277)278)165-101-102-166(257-165)196(148-76-68-84-154(136-148)294-128-72-82-152(270)80-40-32-56-112-226(8)182(262(120-16-4)174-140-158(232)208(240)216(248)200(174)226)88-42-24-20-28-46-92-186-230(12,116-60-66-132-298(284,285)286)204-178(144-162(236)212(244)220(204)252)266(186)124-64-38-54-100-194(279)280)168-104-106-170(259-168)198(172-108-107-171(197)260-172)150-78-70-86-156(138-150)296-130-118-256-190(272)96-50-34-58-114-228(10)188(268(126-74-134-300(290,291)292)180-146-164(238)214(246)222(254)206(180)228)94-48-30-22-26-44-90-184-224(6,110-18-14-2)202-176(142-160(234)210(242)218(202)250)264(184)122-62-36-52-98-192(275)276;4*1-4(2)3;/h19-30,41-48,67-70,75-78,83-94,101-102,107-108,135-146,169,197H,13-18,31-40,49-66,71-74,79-82,95-100,103-106,109-134H2,1-12H3,(H8-4,255,256,257,258,259,260,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292);;;;;/q;;;;;+2/p+2
InChIKeyFXAPLTHYXXNMNR-UHFFFAOYSA-P
XLogP56.18
TPSA778.70 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds114
Heavy Atoms317
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007269.32
LogP ≤ 556.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Analyze 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) 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

Frequently Asked Questions

What is the IUPAC name of 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The IUPAC name of 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) (CID 158167565) is 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide).
What is the SMILES notation for 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The canonical SMILES for 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) is CCCCC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCS(=O)(=O)O)c3cc(I)c(I)c(I)c3C2(C)CCCCCC(=O)NCCOc2cccc(C3=C4CCC(=N4)C(c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCCS(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)=c4ccc([n-]4)=C(c4cccc(OCCCC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCCS(=O)(=O)O)N(CCC)c6cc(I)c(I)c(I)c65)c4)C4=NC(CC4)C(c4cccc(OCCNC(=O)CCCCCC5(C)/C(=C/C=C/C=C/C=C/C6=[N+](CCCCCC(=O)O)c7cc(I)c(I)c(I)c7C6(C)CCCC)N(CCCS(=O)(=O)O)c6cc(I)c(I)c(I)c65)c4)c4ccc3[n-]4)c2)=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[Pd+2].
What is the InChIKey of 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
The InChIKey is FXAPLTHYXXNMNR-UHFFFAOYSA-P. The full InChI is InChI=1S/C230H258I24N14O28S4.4O3S.Pd/c1-13-17-109-223(5)183(263(121-61-35-51-97-191(273)274)175-141-159(233)209(241)217(249)201(175)223)89-43-25-21-29-47-93-187-227(9,205-179(145-163(237)213(245)221(205)253)267(187)125-73-133-299(287,288)289)113-57-33-49-95-189(271)255-117-129-295-155-85-69-77-149(137-155)197-169-105-103-167(258-169)195(147-75-67-83-153(135-147)293-127-71-81-151(269)79-39-31-55-111-225(7)181(261(119-15-3)173-139-157(231)207(239)215(247)199(173)225)87-41-23-19-27-45-91-185-229(11,115-59-65-131-297(281,282)283)203-177(143-161(235)211(243)219(203)251)265(185)123-63-37-53-99-193(277)278)165-101-102-166(257-165)196(148-76-68-84-154(136-148)294-128-72-82-152(270)80-40-32-56-112-226(8)182(262(120-16-4)174-140-158(232)208(240)216(248)200(174)226)88-42-24-20-28-46-92-186-230(12,116-60-66-132-298(284,285)286)204-178(144-162(236)212(244)220(204)252)266(186)124-64-38-54-100-194(279)280)168-104-106-170(259-168)198(172-108-107-171(197)260-172)150-78-70-86-156(138-150)296-130-118-256-190(272)96-50-34-58-114-228(10)188(268(126-74-134-300(290,291)292)180-146-164(238)214(246)222(254)206(180)228)94-48-30-22-26-44-90-184-224(6,110-18-14-2)202-176(142-160(234)210(242)218(202)250)264(184)122-62-36-52-98-192(275)276;4*1-4(2)3;/h19-30,41-48,67-70,75-78,83-94,101-102,107-108,135-146,169,197H,13-18,31-40,49-66,71-74,79-82,95-100,103-106,109-134H2,1-12H3,(H8-4,255,256,257,258,259,260,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292);;;;;/q;;;;;+2/p+2.
What are the key properties of 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)?
6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) has a molecular weight of 7269.32 g/mol, XLogP of 56.18, 114 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-[6-[2-[3-[10-[3-[2-[6-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoylamino]ethoxy]phenyl]-15,20-bis[3-[9-[(2Z)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]-4-oxononoxy]phenyl]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]ethylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide) is sourced from PubChem (CID 158167565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).