6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)

C218H238I24N16O40PdS8+4 — CID 140773831

IUPAC6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2\N(CCCNC(=O)COc3ccc(-c4c5nc(c(-c6ccc(OCC(=O)NCCCN7/C(=C\C=C\C=C\C=C\C8=[N+](CCCCCC(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c8c7cc(I)c(I)c8I)cc6)c6ccc([n-]6)c(-c6ccc(OCC(=O)NCCCN7/C(=C\C=C\C=C\C=C\C8=[N+](CCCCCC(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c8c7cc(I)c(I)c8I)cc6)c6nc(c(-c7ccc(OCC(=O)NCCCN8/C(=C\C=C\C=C\C=C\C9=[N+](CCCCCC(=O)O)c%10cc(I)c(I)c(I)c%10C9(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c9c8cc(I)c(I)c9I)cc7)c7ccc4[n-]7)CC6)CC5)cc3)c3cc(I)c(I)c(I)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c21.[Pd+2]
InChIInChI=1S/C218H236I24N16O40S8.Pd/c1-211(95-35-47-115-299(271,272)273)167(251(107-43-19-31-67-179(263)264)159-123-143(219)195(227)203(235)187(159)211)59-23-12-9-15-26-62-171-215(5,99-39-51-119-303(283,284)285)191-163(127-147(223)199(231)207(191)239)255(171)111-55-103-243-175(259)131-295-139-79-71-135(72-80-139)183-151-87-89-153(247-151)184(136-73-81-140(82-74-136)296-132-176(260)244-104-56-112-256-164-128-148(224)200(232)208(240)192(164)216(6,100-40-52-120-304(286,287)288)172(256)63-27-16-10-13-24-60-168-212(2,96-36-48-116-300(274,275)276)188-160(124-144(220)196(228)204(188)236)252(168)108-44-20-32-68-180(265)266)155-91-93-157(249-155)186(138-77-85-142(86-78-138)298-134-178(262)246-106-58-114-258-166-130-150(226)202(234)210(242)194(166)218(8,102-42-54-122-306(292,293)294)174(258)66-30-18-29-65-170-214(4,98-38-50-118-302(280,281)282)190-162(126-146(222)198(230)206(190)238)254(170)110-46-22-34-70-182(269)270)158-94-92-156(250-158)185(154-90-88-152(183)248-154)137-75-83-141(84-76-137)297-133-177(261)245-105-57-113-257-165-129-149(225)201(233)209(241)193(165)217(7,101-41-53-121-305(289,290)291)173(257)64-28-17-11-14-25-61-169-213(3,97-37-49-117-301(277,278)279)189-161(125-145(221)197(229)205(189)237)253(169)109-45-21-33-69-181(267)268;/h9-18,23-30,59-66,71-87,89,92,94,123-130H,19-22,31-58,67-70,88,90-91,93,95-122,131-134H2,1-8H3,(H14-4,243,244,245,246,247,248,249,250,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294);/q;+2/p+2
InChIKeyKXDGFKWZEOQKRT-UHFFFAOYSA-P
MW7131.03 g/mol
LogP51.90
Rot. Bonds111

About 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)

6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) (PubChem CID 140773831) has the molecular formula C218H238I24N16O40PdS8+4 and a molecular weight of 7131.03 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+).

Molecular Properties

Compound Name6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)
PubChem CID140773831
Molecular FormulaC218H238I24N16O40PdS8+4
Molecular Weight7131.03 g/mol
Exact Mass7127.09
IUPAC Name6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)
SMILESCC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2\N(CCCNC(=O)COc3ccc(-c4c5nc(c(-c6ccc(OCC(=O)NCCCN7/C(=C\C=C\C=C\C=C\C8=[N+](CCCCCC(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c8c7cc(I)c(I)c8I)cc6)c6ccc([n-]6)c(-c6ccc(OCC(=O)NCCCN7/C(=C\C=C\C=C\C=C\C8=[N+](CCCCCC(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c8c7cc(I)c(I)c8I)cc6)c6nc(c(-c7ccc(OCC(=O)NCCCN8/C(=C\C=C\C=C\C=C\C9=[N+](CCCCCC(=O)O)c%10cc(I)c(I)c(I)c%10C9(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c9c8cc(I)c(I)c9I)cc7)c7ccc4[n-]7)CC6)CC5)cc3)c3cc(I)c(I)c(I)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c21.[Pd+2]
InChIInChI=1S/C218H236I24N16O40S8.Pd/c1-211(95-35-47-115-299(271,272)273)167(251(107-43-19-31-67-179(263)264)159-123-143(219)195(227)203(235)187(159)211)59-23-12-9-15-26-62-171-215(5,99-39-51-119-303(283,284)285)191-163(127-147(223)199(231)207(191)239)255(171)111-55-103-243-175(259)131-295-139-79-71-135(72-80-139)183-151-87-89-153(247-151)184(136-73-81-140(82-74-136)296-132-176(260)244-104-56-112-256-164-128-148(224)200(232)208(240)192(164)216(6,100-40-52-120-304(286,287)288)172(256)63-27-16-10-13-24-60-168-212(2,96-36-48-116-300(274,275)276)188-160(124-144(220)196(228)204(188)236)252(168)108-44-20-32-68-180(265)266)155-91-93-157(249-155)186(138-77-85-142(86-78-138)298-134-178(262)246-106-58-114-258-166-130-150(226)202(234)210(242)194(166)218(8,102-42-54-122-306(292,293)294)174(258)66-30-18-29-65-170-214(4,98-38-50-118-302(280,281)282)190-162(126-146(222)198(230)206(190)238)254(170)110-46-22-34-70-182(269)270)158-94-92-156(250-158)185(154-90-88-152(183)248-154)137-75-83-141(84-76-137)297-133-177(261)245-105-57-113-257-165-129-149(225)201(233)209(241)193(165)217(7,101-41-53-121-305(289,290)291)173(257)64-28-17-11-14-25-61-169-213(3,97-37-49-117-301(277,278)279)189-161(125-145(221)197(229)205(189)237)253(169)109-45-21-33-69-181(267)268;/h9-18,23-30,59-66,71-87,89,92,94,123-130H,19-22,31-58,67-70,88,90-91,93,95-122,131-134H2,1-8H3,(H14-4,243,244,245,246,247,248,249,250,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294);/q;+2/p+2
InChIKeyKXDGFKWZEOQKRT-UHFFFAOYSA-P
XLogP51.90
TPSA816.46 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds111
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007131.03
LogP ≤ 551.90
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1034

Analyze 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)?
The IUPAC name of 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) (CID 140773831) is 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+).
What is the SMILES notation for 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)?
The canonical SMILES for 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C2\N(CCCNC(=O)COc3ccc(-c4c5nc(c(-c6ccc(OCC(=O)NCCCN7/C(=C\C=C\C=C\C=C\C8=[N+](CCCCCC(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c8c7cc(I)c(I)c8I)cc6)c6ccc([n-]6)c(-c6ccc(OCC(=O)NCCCN7/C(=C\C=C\C=C\C=C\C8=[N+](CCCCCC(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c8c7cc(I)c(I)c8I)cc6)c6nc(c(-c7ccc(OCC(=O)NCCCN8/C(=C\C=C\C=C\C=C\C9=[N+](CCCCCC(=O)O)c%10cc(I)c(I)c(I)c%10C9(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c9c8cc(I)c(I)c9I)cc7)c7ccc4[n-]7)CC6)CC5)cc3)c3cc(I)c(I)c(I)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c21.[Pd+2].
What is the InChIKey of 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)?
The InChIKey is KXDGFKWZEOQKRT-UHFFFAOYSA-P. The full InChI is InChI=1S/C218H236I24N16O40S8.Pd/c1-211(95-35-47-115-299(271,272)273)167(251(107-43-19-31-67-179(263)264)159-123-143(219)195(227)203(235)187(159)211)59-23-12-9-15-26-62-171-215(5,99-39-51-119-303(283,284)285)191-163(127-147(223)199(231)207(191)239)255(171)111-55-103-243-175(259)131-295-139-79-71-135(72-80-139)183-151-87-89-153(247-151)184(136-73-81-140(82-74-136)296-132-176(260)244-104-56-112-256-164-128-148(224)200(232)208(240)192(164)216(6,100-40-52-120-304(286,287)288)172(256)63-27-16-10-13-24-60-168-212(2,96-36-48-116-300(274,275)276)188-160(124-144(220)196(228)204(188)236)252(168)108-44-20-32-68-180(265)266)155-91-93-157(249-155)186(138-77-85-142(86-78-138)298-134-178(262)246-106-58-114-258-166-130-150(226)202(234)210(242)194(166)218(8,102-42-54-122-306(292,293)294)174(258)66-30-18-29-65-170-214(4,98-38-50-118-302(280,281)282)190-162(126-146(222)198(230)206(190)238)254(170)110-46-22-34-70-182(269)270)158-94-92-156(250-158)185(154-90-88-152(183)248-154)137-75-83-141(84-76-137)297-133-177(261)245-105-57-113-257-165-129-149(225)201(233)209(241)193(165)217(7,101-41-53-121-305(289,290)291)173(257)64-28-17-11-14-25-61-169-213(3,97-37-49-117-301(277,278)279)189-161(125-145(221)197(229)205(189)237)253(169)109-45-21-33-69-181(267)268;/h9-18,23-30,59-66,71-87,89,92,94,123-130H,19-22,31-58,67-70,88,90-91,93,95-122,131-134H2,1-8H3,(H14-4,243,244,245,246,247,248,249,250,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294);/q;+2/p+2.
What are the key properties of 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)?
6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) has a molecular weight of 7131.03 g/mol, XLogP of 51.90, 111 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[15,20-bis[4-[2-[3-[(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-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-10-[4-[2-[3-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-yl]propylamino]-2-oxoethoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) is sourced from PubChem (CID 140773831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).