2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+)

C224H256I24N16O32PdS8+4 — CID 140615972

IUPAC2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+)
SMILESCCCCC(C(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCNS(=O)(=O)CCCCOc3cccc(-c4c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C(CCC)S(=O)(=O)O)c8c7cc(I)c(I)c8I)c6)c6ccc([n-]6)c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C(CCC)S(=O)(=O)O)c8c7cc(I)c(I)c8I)c6)c6nc(c(-c7cccc(OCCCCS(=O)(=O)NCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCCS(=O)(=O)O)c%10cc(I)c(I)c(I)c%10C9(C)C(CCCC)C(=O)O)C(C)(CCCC)c9c8cc(I)c(I)c9I)c7)c7ccc4[n-]7)CC6)CC5)c3)c3cc(I)c(I)c(I)c3C2(C)CCCC)N(CCCS(=O)(=O)O)c2cc(I)c(I)c(I)c21.[Pd+2]
InChIInChI=1S/C224H254I24N16O32S8.Pd/c1-17-25-83-149(215(269)270)221(13)179(263(117-71-127-301(281,282)283)171-137-155(229)203(237)211(245)195(171)221)89-47-37-29-35-45-87-177-217(9,103-27-19-3)193-169(135-153(227)201(235)209(193)243)259(177)113-67-107-249-297(273,274)123-59-55-119-293-145-79-63-75-141(129-145)187-159-95-96-160(253-159)188(142-76-64-80-146(130-142)294-120-56-60-124-298(275,276)250-108-68-114-260-170-136-154(228)202(236)210(244)194(170)218(10,104-28-20-4)178(260)88-46-36-30-38-48-90-180-222(14,150(216(271)272)84-26-18-2)196-172(138-156(230)204(238)212(196)246)264(180)118-72-128-302(284,285)286)162-98-100-164(255-162)190(144-78-66-82-148(132-144)296-122-58-62-126-300(279,280)252-110-70-116-262-174-140-158(232)206(240)214(248)198(174)224(16,184(74-22-6)304(290,291)292)182(262)92-50-40-32-34-44-86-176-220(12,106-54-42-52-94-186(267)268)192-168(258(176)112-24-8)134-152(226)200(234)208(192)242)166-102-101-165(256-166)189(163-99-97-161(187)254-163)143-77-65-81-147(131-143)295-121-57-61-125-299(277,278)251-109-69-115-261-173-139-157(231)205(239)213(247)197(173)223(15,183(73-21-5)303(287,288)289)181(261)91-49-39-31-33-43-85-175-219(11,105-53-41-51-93-185(265)266)191-167(257(175)111-23-7)133-151(225)199(233)207(191)241;/h29-40,43-50,63-66,75-82,85-92,95-96,101-102,129-140,149-150,183-184,249-252H,17-28,41-42,51-62,67-74,83-84,93-94,97-100,103-128H2,1-16H3,(H6-4,253,254,255,256,265,266,267,268,269,270,271,272,281,282,283,284,285,286,287,288,289,290,291,292);/q;+2/p+2
InChIKeyMZAHPSYXCQNBMZ-UHFFFAOYSA-P
MW7093.24 g/mol
LogP57.46
Rot. Bonds112

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

2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+) (PubChem CID 140615972) has the molecular formula C224H256I24N16O32PdS8+4 and a molecular weight of 7093.24 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+).

Molecular Properties

Compound Name2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+)
PubChem CID140615972
Molecular FormulaC224H256I24N16O32PdS8+4
Molecular Weight7093.24 g/mol
Exact Mass7089.27
IUPAC Name2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+)
SMILESCCCCC(C(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCNS(=O)(=O)CCCCOc3cccc(-c4c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C(CCC)S(=O)(=O)O)c8c7cc(I)c(I)c8I)c6)c6ccc([n-]6)c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C(CCC)S(=O)(=O)O)c8c7cc(I)c(I)c8I)c6)c6nc(c(-c7cccc(OCCCCS(=O)(=O)NCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCCS(=O)(=O)O)c%10cc(I)c(I)c(I)c%10C9(C)C(CCCC)C(=O)O)C(C)(CCCC)c9c8cc(I)c(I)c9I)c7)c7ccc4[n-]7)CC6)CC5)c3)c3cc(I)c(I)c(I)c3C2(C)CCCC)N(CCCS(=O)(=O)O)c2cc(I)c(I)c(I)c21.[Pd+2]
InChIInChI=1S/C224H254I24N16O32S8.Pd/c1-17-25-83-149(215(269)270)221(13)179(263(117-71-127-301(281,282)283)171-137-155(229)203(237)211(245)195(171)221)89-47-37-29-35-45-87-177-217(9,103-27-19-3)193-169(135-153(227)201(235)209(193)243)259(177)113-67-107-249-297(273,274)123-59-55-119-293-145-79-63-75-141(129-145)187-159-95-96-160(253-159)188(142-76-64-80-146(130-142)294-120-56-60-124-298(275,276)250-108-68-114-260-170-136-154(228)202(236)210(244)194(170)218(10,104-28-20-4)178(260)88-46-36-30-38-48-90-180-222(14,150(216(271)272)84-26-18-2)196-172(138-156(230)204(238)212(196)246)264(180)118-72-128-302(284,285)286)162-98-100-164(255-162)190(144-78-66-82-148(132-144)296-122-58-62-126-300(279,280)252-110-70-116-262-174-140-158(232)206(240)214(248)198(174)224(16,184(74-22-6)304(290,291)292)182(262)92-50-40-32-34-44-86-176-220(12,106-54-42-52-94-186(267)268)192-168(258(176)112-24-8)134-152(226)200(234)208(192)242)166-102-101-165(256-166)189(163-99-97-161(187)254-163)143-77-65-81-147(131-143)295-121-57-61-125-299(277,278)251-109-69-115-261-173-139-157(231)205(239)213(247)197(173)223(15,183(73-21-5)303(287,288)289)181(261)91-49-39-31-33-43-85-175-219(11,105-53-41-51-93-185(265)266)191-167(257(175)111-23-7)133-151(225)199(233)207(191)241;/h29-40,43-50,63-66,75-82,85-92,95-96,101-102,129-140,149-150,183-184,249-252H,17-28,41-42,51-62,67-74,83-84,93-94,97-100,103-128H2,1-16H3,(H6-4,253,254,255,256,265,266,267,268,269,270,271,272,281,282,283,284,285,286,287,288,289,290,291,292);/q;+2/p+2
InChIKeyMZAHPSYXCQNBMZ-UHFFFAOYSA-P
XLogP57.46
TPSA667.26 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds112
Heavy Atoms305
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007093.24
LogP ≤ 557.46
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+)?
The IUPAC name of 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+) (CID 140615972) is 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+).
What is the SMILES notation for 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+)?
The canonical SMILES for 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+) is CCCCC(C(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCNS(=O)(=O)CCCCOc3cccc(-c4c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C(CCC)S(=O)(=O)O)c8c7cc(I)c(I)c8I)c6)c6ccc([n-]6)c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C(CCC)S(=O)(=O)O)c8c7cc(I)c(I)c8I)c6)c6nc(c(-c7cccc(OCCCCS(=O)(=O)NCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCCS(=O)(=O)O)c%10cc(I)c(I)c(I)c%10C9(C)C(CCCC)C(=O)O)C(C)(CCCC)c9c8cc(I)c(I)c9I)c7)c7ccc4[n-]7)CC6)CC5)c3)c3cc(I)c(I)c(I)c3C2(C)CCCC)N(CCCS(=O)(=O)O)c2cc(I)c(I)c(I)c21.[Pd+2].
What is the InChIKey of 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+)?
The InChIKey is MZAHPSYXCQNBMZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C224H254I24N16O32S8.Pd/c1-17-25-83-149(215(269)270)221(13)179(263(117-71-127-301(281,282)283)171-137-155(229)203(237)211(245)195(171)221)89-47-37-29-35-45-87-177-217(9,103-27-19-3)193-169(135-153(227)201(235)209(193)243)259(177)113-67-107-249-297(273,274)123-59-55-119-293-145-79-63-75-141(129-145)187-159-95-96-160(253-159)188(142-76-64-80-146(130-142)294-120-56-60-124-298(275,276)250-108-68-114-260-170-136-154(228)202(236)210(244)194(170)218(10,104-28-20-4)178(260)88-46-36-30-38-48-90-180-222(14,150(216(271)272)84-26-18-2)196-172(138-156(230)204(238)212(196)246)264(180)118-72-128-302(284,285)286)162-98-100-164(255-162)190(144-78-66-82-148(132-144)296-122-58-62-126-300(279,280)252-110-70-116-262-174-140-158(232)206(240)214(248)198(174)224(16,184(74-22-6)304(290,291)292)182(262)92-50-40-32-34-44-86-176-220(12,106-54-42-52-94-186(267)268)192-168(258(176)112-24-8)134-152(226)200(234)208(192)242)166-102-101-165(256-166)189(163-99-97-161(187)254-163)143-77-65-81-147(131-143)295-121-57-61-125-299(277,278)251-109-69-115-261-173-139-157(231)205(239)213(247)197(173)223(15,183(73-21-5)303(287,288)289)181(261)91-49-39-31-33-43-85-175-219(11,105-53-41-51-93-185(265)266)191-167(257(175)111-23-7)133-151(225)199(233)207(191)241;/h29-40,43-50,63-66,75-82,85-92,95-96,101-102,129-140,149-150,183-184,249-252H,17-28,41-42,51-62,67-74,83-84,93-94,97-100,103-128H2,1-16H3,(H6-4,253,254,255,256,265,266,267,268,269,270,271,272,281,282,283,284,285,286,287,288,289,290,291,292);/q;+2/p+2.
What are the key properties of 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+)?
2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+) has a molecular weight of 7093.24 g/mol, XLogP of 57.46, 112 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylsulfamoyl]butoxy]phenyl]-15,20-bis[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-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]hexanoic acid;palladium(2+) is sourced from PubChem (CID 140615972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).