6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)

C224H256I24N16O32PdS8+4 — CID 140655694

IUPAC6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)
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)O)=[N+](CCCNS(=O)(=O)CCCCOc2cccc(-c3c4nc(c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5ccc([n-]5)c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCS(=O)(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(CCCC)c8c7cc(I)c(I)c8I)c6)c6ccc3[n-]6)CC5)CC4)c2)c2cc(I)c(I)c(I)c21.[Pd+2]
InChIInChI=1S/C224H254I24N16O32S8.Pd/c1-13-17-101-217(5)179(83-37-25-21-29-41-87-183-221(9,105-49-33-45-91-187(269)270)199-175(143-159(231)207(239)215(199)247)263(183)119-71-131-303(287,288)289)259(171-139-155(227)203(235)211(243)195(171)217)115-67-109-249-297(273,274)125-59-53-121-293-149-77-63-73-145(133-149)189-161-93-94-162(253-161)190(146-74-64-78-150(134-146)294-122-54-60-126-298(275,276)250-110-68-116-260-172-140-156(228)204(236)212(244)196(172)218(6,102-18-14-2)180(260)84-38-26-22-30-42-88-184-222(10,106-50-34-46-92-188(271)272)200-176(144-160(232)208(240)216(200)248)264(184)120-72-132-304(290,291)292)164-96-98-166(255-164)192(148-76-66-80-152(136-148)296-124-56-62-128-300(279,280)252-112-70-118-262-174-142-158(230)206(238)214(246)198(174)224(12,108-52-58-130-302(284,285)286)182(262)86-40-28-20-24-36-82-178-220(8,104-48-32-44-90-186(267)268)194-170(258(178)114-16-4)138-154(226)202(234)210(194)242)168-100-99-167(256-168)191(165-97-95-163(189)254-165)147-75-65-79-151(135-147)295-123-55-61-127-299(277,278)251-111-69-117-261-173-141-157(229)205(237)213(245)197(173)223(11,107-51-57-129-301(281,282)283)181(261)85-39-27-19-23-35-81-177-219(7,103-47-31-43-89-185(265)266)193-169(257(177)113-15-3)137-153(225)201(233)209(193)241;/h19-30,35-42,63-66,73-88,93-94,99-100,133-144,249-252H,13-18,31-34,43-62,67-72,89-92,95-98,101-132H2,1-12H3,(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
InChIKeyWPJYSZJRIJNLCA-UHFFFAOYSA-P
MW7093.24 g/mol
LogP57.75
Rot. Bonds116

About 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)

6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+) (PubChem CID 140655694) has the molecular formula C224H256I24N16O32PdS8+4 and a molecular weight of 7093.24 g/mol. Its IUPAC name is 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+).

Molecular Properties

Compound Name6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)
PubChem CID140655694
Molecular FormulaC224H256I24N16O32PdS8+4
Molecular Weight7093.24 g/mol
Exact Mass7089.27
IUPAC Name6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)
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)O)=[N+](CCCNS(=O)(=O)CCCCOc2cccc(-c3c4nc(c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5ccc([n-]5)c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCS(=O)(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(CCCC)c8c7cc(I)c(I)c8I)c6)c6ccc3[n-]6)CC5)CC4)c2)c2cc(I)c(I)c(I)c21.[Pd+2]
InChIInChI=1S/C224H254I24N16O32S8.Pd/c1-13-17-101-217(5)179(83-37-25-21-29-41-87-183-221(9,105-49-33-45-91-187(269)270)199-175(143-159(231)207(239)215(199)247)263(183)119-71-131-303(287,288)289)259(171-139-155(227)203(235)211(243)195(171)217)115-67-109-249-297(273,274)125-59-53-121-293-149-77-63-73-145(133-149)189-161-93-94-162(253-161)190(146-74-64-78-150(134-146)294-122-54-60-126-298(275,276)250-110-68-116-260-172-140-156(228)204(236)212(244)196(172)218(6,102-18-14-2)180(260)84-38-26-22-30-42-88-184-222(10,106-50-34-46-92-188(271)272)200-176(144-160(232)208(240)216(200)248)264(184)120-72-132-304(290,291)292)164-96-98-166(255-164)192(148-76-66-80-152(136-148)296-124-56-62-128-300(279,280)252-112-70-118-262-174-142-158(230)206(238)214(246)198(174)224(12,108-52-58-130-302(284,285)286)182(262)86-40-28-20-24-36-82-178-220(8,104-48-32-44-90-186(267)268)194-170(258(178)114-16-4)138-154(226)202(234)210(194)242)168-100-99-167(256-168)191(165-97-95-163(189)254-165)147-75-65-79-151(135-147)295-123-55-61-127-299(277,278)251-111-69-117-261-173-141-157(229)205(237)213(245)197(173)223(11,107-51-57-129-301(281,282)283)181(261)85-39-27-19-23-35-81-177-219(7,103-47-31-43-89-185(265)266)193-169(257(177)113-15-3)137-153(225)201(233)209(193)241;/h19-30,35-42,63-66,73-88,93-94,99-100,133-144,249-252H,13-18,31-34,43-62,67-72,89-92,95-98,101-132H2,1-12H3,(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
InChIKeyWPJYSZJRIJNLCA-UHFFFAOYSA-P
XLogP57.75
TPSA667.26 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds116
Heavy Atoms305
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007093.24
LogP ≤ 557.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Analyze 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)?
The IUPAC name of 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+) (CID 140655694) is 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+).
What is the SMILES notation for 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)?
The canonical SMILES for 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+) 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)O)=[N+](CCCNS(=O)(=O)CCCCOc2cccc(-c3c4nc(c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5ccc([n-]5)c(-c5cccc(OCCCCS(=O)(=O)NCCC[N+]6=C(/C=C/C=C/C=C/C=C7\N(CCC)c8cc(I)c(I)c(I)c8C7(C)CCCCCC(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)c5)c5nc(c(-c6cccc(OCCCCS(=O)(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCS(=O)(=O)O)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(CCCC)c8c7cc(I)c(I)c8I)c6)c6ccc3[n-]6)CC5)CC4)c2)c2cc(I)c(I)c(I)c21.[Pd+2].
What is the InChIKey of 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)?
The InChIKey is WPJYSZJRIJNLCA-UHFFFAOYSA-P. The full InChI is InChI=1S/C224H254I24N16O32S8.Pd/c1-13-17-101-217(5)179(83-37-25-21-29-41-87-183-221(9,105-49-33-45-91-187(269)270)199-175(143-159(231)207(239)215(199)247)263(183)119-71-131-303(287,288)289)259(171-139-155(227)203(235)211(243)195(171)217)115-67-109-249-297(273,274)125-59-53-121-293-149-77-63-73-145(133-149)189-161-93-94-162(253-161)190(146-74-64-78-150(134-146)294-122-54-60-126-298(275,276)250-110-68-116-260-172-140-156(228)204(236)212(244)196(172)218(6,102-18-14-2)180(260)84-38-26-22-30-42-88-184-222(10,106-50-34-46-92-188(271)272)200-176(144-160(232)208(240)216(200)248)264(184)120-72-132-304(290,291)292)164-96-98-166(255-164)192(148-76-66-80-152(136-148)296-124-56-62-128-300(279,280)252-112-70-118-262-174-142-158(230)206(238)214(246)198(174)224(12,108-52-58-130-302(284,285)286)182(262)86-40-28-20-24-36-82-178-220(8,104-48-32-44-90-186(267)268)194-170(258(178)114-16-4)138-154(226)202(234)210(194)242)168-100-99-167(256-168)191(165-97-95-163(189)254-165)147-75-65-79-151(135-147)295-123-55-61-127-299(277,278)251-111-69-117-261-173-141-157(229)205(237)213(245)197(173)223(11,107-51-57-129-301(281,282)283)181(261)85-39-27-19-23-35-81-177-219(7,103-47-31-43-89-185(265)266)193-169(257(177)113-15-3)137-153(225)201(233)209(193)241;/h19-30,35-42,63-66,73-88,93-94,99-100,133-144,249-252H,13-18,31-34,43-62,67-72,89-92,95-98,101-132H2,1-12H3,(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 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+)?
6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+) has a molecular weight of 7093.24 g/mol, XLogP of 57.75, 116 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[15,20-bis[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-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]-10-[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-(4-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-methyl-3-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-propylindol-3-yl]hexanoic acid;palladium(2+) is sourced from PubChem (CID 140655694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).