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-(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-(1-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 140615997

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-(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-(1-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)(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)c2cc(I)c(I)c(I)c21)S(=O)(=O)O.[Pd+2]
InChIInChI=1S/C220H238I24N16O40S8.Pd/c1-13-61-173(305(285,286)287)217(9)169(257(111-51-31-43-75-183(269)270)161-125-145(225)201(233)209(241)193(161)217)69-37-25-19-23-35-67-167-215(7,103-47-55-119-303(279,280)281)191-159(123-143(223)199(231)207(191)239)255(167)113-57-105-245-177(261)129-297-137-85-77-133(78-86-137)185-149-93-94-150(249-149)186(134-79-87-138(88-80-134)298-130-178(262)246-106-58-114-256-160-124-144(224)200(232)208(240)192(160)216(8,104-48-56-120-304(282,283)284)168(256)68-36-24-20-26-38-70-170-218(10,174(62-14-2)306(288,289)290)194-162(126-146(226)202(234)210(194)242)258(170)112-52-32-44-76-184(271)272)152-96-98-154(251-152)188(136-83-91-140(92-84-136)300-132-180(264)248-108-60-116-260-164-128-148(228)204(236)212(244)196(164)220(12,176(64-16-4)308(294,295)296)172(260)72-40-28-18-22-34-66-166-214(6,102-46-54-118-302(276,277)278)190-158(122-142(222)198(230)206(190)238)254(166)110-50-30-42-74-182(267)268)156-100-99-155(252-156)187(153-97-95-151(185)250-153)135-81-89-139(90-82-135)299-131-179(263)247-107-59-115-259-163-127-147(227)203(235)211(243)195(163)219(11,175(63-15-3)307(291,292)293)171(259)71-39-27-17-21-33-65-165-213(5,101-45-53-117-301(273,274)275)189-157(121-141(221)197(229)205(189)237)253(165)109-49-29-41-73-181(265)266;/h17-28,33-40,65-72,77-94,99-100,121-128,173-176H,13-16,29-32,41-64,73-76,95-98,101-120,129-132H2,1-12H3,(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
InChIKeyXRXFPOLSOBZIOZ-UHFFFAOYSA-P
MW7157.06 g/mol
LogP52.45
Rot. Bonds108

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-(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-(1-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-(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-(1-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 140615997) 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-(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-(1-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-(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-(1-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 CID140615997
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-(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-(1-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)(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)c2cc(I)c(I)c(I)c21)S(=O)(=O)O.[Pd+2]
InChIInChI=1S/C220H238I24N16O40S8.Pd/c1-13-61-173(305(285,286)287)217(9)169(257(111-51-31-43-75-183(269)270)161-125-145(225)201(233)209(241)193(161)217)69-37-25-19-23-35-67-167-215(7,103-47-55-119-303(279,280)281)191-159(123-143(223)199(231)207(191)239)255(167)113-57-105-245-177(261)129-297-137-85-77-133(78-86-137)185-149-93-94-150(249-149)186(134-79-87-138(88-80-134)298-130-178(262)246-106-58-114-256-160-124-144(224)200(232)208(240)192(160)216(8,104-48-56-120-304(282,283)284)168(256)68-36-24-20-26-38-70-170-218(10,174(62-14-2)306(288,289)290)194-162(126-146(226)202(234)210(194)242)258(170)112-52-32-44-76-184(271)272)152-96-98-154(251-152)188(136-83-91-140(92-84-136)300-132-180(264)248-108-60-116-260-164-128-148(228)204(236)212(244)196(164)220(12,176(64-16-4)308(294,295)296)172(260)72-40-28-18-22-34-66-166-214(6,102-46-54-118-302(276,277)278)190-158(122-142(222)198(230)206(190)238)254(166)110-50-30-42-74-182(267)268)156-100-99-155(252-156)187(153-97-95-151(185)250-153)135-81-89-139(90-82-135)299-131-179(263)247-107-59-115-259-163-127-147(227)203(235)211(243)195(163)219(11,175(63-15-3)307(291,292)293)171(259)71-39-27-17-21-33-65-165-213(5,101-45-53-117-301(273,274)275)189-157(121-141(221)197(229)205(189)237)253(165)109-49-29-41-73-181(265)266;/h17-28,33-40,65-72,77-94,99-100,121-128,173-176H,13-16,29-32,41-64,73-76,95-98,101-120,129-132H2,1-12H3,(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
InChIKeyXRXFPOLSOBZIOZ-UHFFFAOYSA-P
XLogP52.45
TPSA816.46 Ų
H-Bond Donors16
H-Bond Acceptors34
Rotatable Bonds108
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-(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-(1-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-(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-(1-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-(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-(1-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 140615997) 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-(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-(1-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-(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-(1-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-(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-(1-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)(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)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-(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-(1-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 XRXFPOLSOBZIOZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C220H238I24N16O40S8.Pd/c1-13-61-173(305(285,286)287)217(9)169(257(111-51-31-43-75-183(269)270)161-125-145(225)201(233)209(241)193(161)217)69-37-25-19-23-35-67-167-215(7,103-47-55-119-303(279,280)281)191-159(123-143(223)199(231)207(191)239)255(167)113-57-105-245-177(261)129-297-137-85-77-133(78-86-137)185-149-93-94-150(249-149)186(134-79-87-138(88-80-134)298-130-178(262)246-106-58-114-256-160-124-144(224)200(232)208(240)192(160)216(8,104-48-56-120-304(282,283)284)168(256)68-36-24-20-26-38-70-170-218(10,174(62-14-2)306(288,289)290)194-162(126-146(226)202(234)210(194)242)258(170)112-52-32-44-76-184(271)272)152-96-98-154(251-152)188(136-83-91-140(92-84-136)300-132-180(264)248-108-60-116-260-164-128-148(228)204(236)212(244)196(164)220(12,176(64-16-4)308(294,295)296)172(260)72-40-28-18-22-34-66-166-214(6,102-46-54-118-302(276,277)278)190-158(122-142(222)198(230)206(190)238)254(166)110-50-30-42-74-182(267)268)156-100-99-155(252-156)187(153-97-95-151(185)250-153)135-81-89-139(90-82-135)299-131-179(263)247-107-59-115-259-163-127-147(227)203(235)211(243)195(163)219(11,175(63-15-3)307(291,292)293)171(259)71-39-27-17-21-33-65-165-213(5,101-45-53-117-301(273,274)275)189-157(121-141(221)197(229)205(189)237)253(165)109-49-29-41-73-181(265)266;/h17-28,33-40,65-72,77-94,99-100,121-128,173-176H,13-16,29-32,41-64,73-76,95-98,101-120,129-132H2,1-12H3,(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-(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-(1-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-(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-(1-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, 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-[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-(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-(1-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 140615997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).