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-(1-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,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]-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+)

C220H240I24N16O40PdS8+4 — CID 140682021

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-(1-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,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]-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+)
SMILESCCCC(C1(C)C(/C=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)C(CCC)S(=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)S(=O)(=O)O.[Pd+2]
InChIInChI=1S/C220H238I24N16O40S8.Pd/c1-11-61-175(307(291,292)293)219(9)173(259(111-49-27-39-73-183(269)270)165-129-149(227)203(235)211(243)195(165)219)69-35-23-15-21-33-67-171-217(7,103-45-55-121-305(285,286)287)193-163(127-147(225)201(233)209(193)241)257(171)115-59-107-247-179(263)133-299-141-87-79-137(80-88-141)187-155-95-93-153(250-155)185(135-75-83-139(84-76-135)297-131-177(261)245-105-57-113-255-161-125-145(223)199(231)207(239)191(161)215(5,101-43-53-119-303(279,280)281)169(255)65-31-19-13-17-29-63-167-213(3,99-41-51-117-301(273,274)275)189-159(123-143(221)197(229)205(189)237)253(167)109-47-25-37-71-181(265)266)151-91-92-152(249-151)186(136-77-85-140(86-78-136)298-132-178(262)246-106-58-114-256-162-126-146(224)200(232)208(240)192(162)216(6,102-44-54-120-304(282,283)284)170(256)66-32-20-14-18-30-64-168-214(4,100-42-52-118-302(276,277)278)190-160(124-144(222)198(230)206(190)238)254(168)110-48-26-38-72-182(267)268)154-94-96-156(251-154)188(158-98-97-157(187)252-158)138-81-89-142(90-82-138)300-134-180(264)248-108-60-116-258-164-128-148(226)202(234)210(242)194(164)218(8,104-46-56-122-306(288,289)290)172(258)68-34-22-16-24-36-70-174-220(10,176(62-12-2)308(294,295)296)196-166(130-150(228)204(236)212(196)244)260(174)112-50-28-40-74-184(271)272;/h13-24,29-36,63-70,75-92,97-98,123-130,175-176H,11-12,25-28,37-62,71-74,93-96,99-122,131-134H2,1-10H3,(H14-4,245,246,247,248,249,250,251,252,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296);/q;+2/p+2
InChIKeyKAEDIFOKKCWTPE-UHFFFAOYSA-P
MW7157.06 g/mol
LogP52.45
Rot. Bonds110

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-(1-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,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]-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-(1-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,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]-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 140682021) has the molecular formula C220H240I24N16O40PdS8+4 and a molecular weight of 7157.06 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-(1-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,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]-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-(1-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,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]-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 CID140682021
Molecular FormulaC220H240I24N16O40PdS8+4
Molecular Weight7157.06 g/mol
Exact Mass7153.11
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-(1-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,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]-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+)
SMILESCCCC(C1(C)C(/C=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)C(CCC)S(=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)S(=O)(=O)O.[Pd+2]
InChIInChI=1S/C220H238I24N16O40S8.Pd/c1-11-61-175(307(291,292)293)219(9)173(259(111-49-27-39-73-183(269)270)165-129-149(227)203(235)211(243)195(165)219)69-35-23-15-21-33-67-171-217(7,103-45-55-121-305(285,286)287)193-163(127-147(225)201(233)209(193)241)257(171)115-59-107-247-179(263)133-299-141-87-79-137(80-88-141)187-155-95-93-153(250-155)185(135-75-83-139(84-76-135)297-131-177(261)245-105-57-113-255-161-125-145(223)199(231)207(239)191(161)215(5,101-43-53-119-303(279,280)281)169(255)65-31-19-13-17-29-63-167-213(3,99-41-51-117-301(273,274)275)189-159(123-143(221)197(229)205(189)237)253(167)109-47-25-37-71-181(265)266)151-91-92-152(249-151)186(136-77-85-140(86-78-136)298-132-178(262)246-106-58-114-256-162-126-146(224)200(232)208(240)192(162)216(6,102-44-54-120-304(282,283)284)170(256)66-32-20-14-18-30-64-168-214(4,100-42-52-118-302(276,277)278)190-160(124-144(222)198(230)206(190)238)254(168)110-48-26-38-72-182(267)268)154-94-96-156(251-154)188(158-98-97-157(187)252-158)138-81-89-142(90-82-138)300-134-180(264)248-108-60-116-258-164-128-148(226)202(234)210(242)194(164)218(8,104-46-56-122-306(288,289)290)172(258)68-34-22-16-24-36-70-174-220(10,176(62-12-2)308(294,295)296)196-166(130-150(228)204(236)212(196)244)260(174)112-50-28-40-74-184(271)272;/h13-24,29-36,63-70,75-92,97-98,123-130,175-176H,11-12,25-28,37-62,71-74,93-96,99-122,131-134H2,1-10H3,(H14-4,245,246,247,248,249,250,251,252,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296);/q;+2/p+2
InChIKeyKAEDIFOKKCWTPE-UHFFFAOYSA-P
XLogP52.45
TPSA816.46 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds110
Heavy Atoms309
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007157.06
LogP ≤ 552.45
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-(1-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,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]-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-(1-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,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]-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-(1-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,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]-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 140682021) 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-(1-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,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]-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-(1-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,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]-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-(1-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,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]-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 CCCC(C1(C)C(/C=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)C(CCC)S(=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)S(=O)(=O)O.[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-(1-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,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]-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 KAEDIFOKKCWTPE-UHFFFAOYSA-P. The full InChI is InChI=1S/C220H238I24N16O40S8.Pd/c1-11-61-175(307(291,292)293)219(9)173(259(111-49-27-39-73-183(269)270)165-129-149(227)203(235)211(243)195(165)219)69-35-23-15-21-33-67-171-217(7,103-45-55-121-305(285,286)287)193-163(127-147(225)201(233)209(193)241)257(171)115-59-107-247-179(263)133-299-141-87-79-137(80-88-141)187-155-95-93-153(250-155)185(135-75-83-139(84-76-135)297-131-177(261)245-105-57-113-255-161-125-145(223)199(231)207(239)191(161)215(5,101-43-53-119-303(279,280)281)169(255)65-31-19-13-17-29-63-167-213(3,99-41-51-117-301(273,274)275)189-159(123-143(221)197(229)205(189)237)253(167)109-47-25-37-71-181(265)266)151-91-92-152(249-151)186(136-77-85-140(86-78-136)298-132-178(262)246-106-58-114-256-162-126-146(224)200(232)208(240)192(162)216(6,102-44-54-120-304(282,283)284)170(256)66-32-20-14-18-30-64-168-214(4,100-42-52-118-302(276,277)278)190-160(124-144(222)198(230)206(190)238)254(168)110-48-26-38-72-182(267)268)154-94-96-156(251-154)188(158-98-97-157(187)252-158)138-81-89-142(90-82-138)300-134-180(264)248-108-60-116-258-164-128-148(226)202(234)210(242)194(164)218(8,104-46-56-122-306(288,289)290)172(258)68-34-22-16-24-36-70-174-220(10,176(62-12-2)308(294,295)296)196-166(130-150(228)204(236)212(196)244)260(174)112-50-28-40-74-184(271)272;/h13-24,29-36,63-70,75-92,97-98,123-130,175-176H,11-12,25-28,37-62,71-74,93-96,99-122,131-134H2,1-10H3,(H14-4,245,246,247,248,249,250,251,252,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296);/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-(1-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,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]-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-(1-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,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]-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 7157.06 g/mol, XLogP of 52.45, 110 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-(1-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,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]-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 140682021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).