6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)

C220H243I21N16O40PdS8+4 — CID 140615984

IUPAC6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-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)(C(CCC)S(=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)(C(CCC)S(=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)c2ccccc21)S(=O)(=O)O.[Pd+2]
InChIInChI=1S/C220H241I21N16O40S8.Pd/c1-13-63-176(302(282,283)284)217(9)144-67-45-46-68-160(144)250(113-51-29-41-77-184(262)263)172(217)73-37-25-17-21-35-71-170-215(7,107-49-57-123-300(276,277)278)194-163(127-147(223)201(230)208(194)237)253(170)117-59-109-242-180(258)132-294-140-89-81-136(82-90-140)188-152-97-98-153(246-152)189(137-83-91-141(92-84-137)295-133-181(259)243-110-60-118-254-164-128-148(224)202(231)209(238)195(164)216(8,108-50-58-124-301(279,280)281)171(254)72-36-24-20-26-38-74-173-218(10,177(64-14-2)303(285,286)287)196-165(129-149(225)203(232)210(196)239)255(173)116-54-32-44-80-187(268)269)155-100-102-157(248-155)191(139-87-95-143(96-88-139)297-135-183(261)245-112-62-120-257-167-131-151(227)205(234)212(241)198(167)220(12,179(66-16-4)305(291,292)293)175(257)76-40-28-19-23-34-70-169-214(6,106-48-56-122-299(273,274)275)193-162(126-146(222)200(229)207(193)236)252(169)115-53-31-43-79-186(266)267)159-104-103-158(249-159)190(156-101-99-154(188)247-156)138-85-93-142(94-86-138)296-134-182(260)244-111-61-119-256-166-130-150(226)204(233)211(240)197(166)219(11,178(65-15-3)304(288,289)290)174(256)75-39-27-18-22-33-69-168-213(5,105-47-55-121-298(270,271)272)192-161(125-145(221)199(228)206(192)235)251(168)114-52-30-42-78-185(264)265;/h17-28,33-40,45-46,67-76,81-98,103-104,125-131,176-179H,13-16,29-32,41-44,47-66,77-80,99-102,105-124,132-135H2,1-12H3,(H14-4,242,243,244,245,246,247,248,249,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293);/q;+2/p+2
InChIKeyRJRDDYICTMTJDK-UHFFFAOYSA-P
MW6779.38 g/mol
LogP50.63
Rot. Bonds108

About 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)

6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) (PubChem CID 140615984) has the molecular formula C220H243I21N16O40PdS8+4 and a molecular weight of 6779.38 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+).

Molecular Properties

Compound Name6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)
PubChem CID140615984
Molecular FormulaC220H243I21N16O40PdS8+4
Molecular Weight6779.38 g/mol
Exact Mass6775.42
IUPAC Name6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-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)(C(CCC)S(=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)(C(CCC)S(=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)c2ccccc21)S(=O)(=O)O.[Pd+2]
InChIInChI=1S/C220H241I21N16O40S8.Pd/c1-13-63-176(302(282,283)284)217(9)144-67-45-46-68-160(144)250(113-51-29-41-77-184(262)263)172(217)73-37-25-17-21-35-71-170-215(7,107-49-57-123-300(276,277)278)194-163(127-147(223)201(230)208(194)237)253(170)117-59-109-242-180(258)132-294-140-89-81-136(82-90-140)188-152-97-98-153(246-152)189(137-83-91-141(92-84-137)295-133-181(259)243-110-60-118-254-164-128-148(224)202(231)209(238)195(164)216(8,108-50-58-124-301(279,280)281)171(254)72-36-24-20-26-38-74-173-218(10,177(64-14-2)303(285,286)287)196-165(129-149(225)203(232)210(196)239)255(173)116-54-32-44-80-187(268)269)155-100-102-157(248-155)191(139-87-95-143(96-88-139)297-135-183(261)245-112-62-120-257-167-131-151(227)205(234)212(241)198(167)220(12,179(66-16-4)305(291,292)293)175(257)76-40-28-19-23-34-70-169-214(6,106-48-56-122-299(273,274)275)193-162(126-146(222)200(229)207(193)236)252(169)115-53-31-43-79-186(266)267)159-104-103-158(249-159)190(156-101-99-154(188)247-156)138-85-93-142(94-86-138)296-134-182(260)244-111-61-119-256-166-130-150(226)204(233)211(240)197(166)219(11,178(65-15-3)304(288,289)290)174(256)75-39-27-18-22-33-69-168-213(5,105-47-55-121-298(270,271)272)192-161(125-145(221)199(228)206(192)235)251(168)114-52-30-42-78-185(264)265;/h17-28,33-40,45-46,67-76,81-98,103-104,125-131,176-179H,13-16,29-32,41-44,47-66,77-80,99-102,105-124,132-135H2,1-12H3,(H14-4,242,243,244,245,246,247,248,249,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293);/q;+2/p+2
InChIKeyRJRDDYICTMTJDK-UHFFFAOYSA-P
XLogP50.63
TPSA816.46 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds108
Heavy Atoms306
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006779.38
LogP ≤ 550.63
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1034

Analyze 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-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-[10-[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]-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-(1-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]-3-methyl-3-(1-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-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) (CID 140615984) is 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-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-[10-[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]-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-(1-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]-3-methyl-3-(1-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-[10-[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]-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-(1-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]-3-methyl-3-(1-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)(C(CCC)S(=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)(C(CCC)S(=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)c2ccccc21)S(=O)(=O)O.[Pd+2].
What is the InChIKey of 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)?
The InChIKey is RJRDDYICTMTJDK-UHFFFAOYSA-P. The full InChI is InChI=1S/C220H241I21N16O40S8.Pd/c1-13-63-176(302(282,283)284)217(9)144-67-45-46-68-160(144)250(113-51-29-41-77-184(262)263)172(217)73-37-25-17-21-35-71-170-215(7,107-49-57-123-300(276,277)278)194-163(127-147(223)201(230)208(194)237)253(170)117-59-109-242-180(258)132-294-140-89-81-136(82-90-140)188-152-97-98-153(246-152)189(137-83-91-141(92-84-137)295-133-181(259)243-110-60-118-254-164-128-148(224)202(231)209(238)195(164)216(8,108-50-58-124-301(279,280)281)171(254)72-36-24-20-26-38-74-173-218(10,177(64-14-2)303(285,286)287)196-165(129-149(225)203(232)210(196)239)255(173)116-54-32-44-80-187(268)269)155-100-102-157(248-155)191(139-87-95-143(96-88-139)297-135-183(261)245-112-62-120-257-167-131-151(227)205(234)212(241)198(167)220(12,179(66-16-4)305(291,292)293)175(257)76-40-28-19-23-34-70-169-214(6,106-48-56-122-299(273,274)275)193-162(126-146(222)200(229)207(193)236)252(169)115-53-31-43-79-186(266)267)159-104-103-158(249-159)190(156-101-99-154(188)247-156)138-85-93-142(94-86-138)296-134-182(260)244-111-61-119-256-166-130-150(226)204(233)211(240)197(166)219(11,178(65-15-3)304(288,289)290)174(256)75-39-27-18-22-33-69-168-213(5,105-47-55-121-298(270,271)272)192-161(125-145(221)199(228)206(192)235)251(168)114-52-30-42-78-185(264)265;/h17-28,33-40,45-46,67-76,81-98,103-104,125-131,176-179H,13-16,29-32,41-44,47-66,77-80,99-102,105-124,132-135H2,1-12H3,(H14-4,242,243,244,245,246,247,248,249,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293);/q;+2/p+2.
What are the key properties of 6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+)?
6-[2-[(1E,3E,5E,7Z)-7-[1-[3-[[2-[4-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) has a molecular weight of 6779.38 g/mol, XLogP of 50.63, 108 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-[10-[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]-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-(1-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]-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]hexanoic acid;palladium(2+) is sourced from PubChem (CID 140615984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).