Question 1

What is the IUPAC name of palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid?

Accepted Answer

The IUPAC name of palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid (CID 140655712) is palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid.

Question 2

What is the SMILES notation for palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid?

Accepted Answer

The canonical SMILES for palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid is CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C/C=C2\N(CCCNC(=O)COc3ccc(/C4=C5\CCC(=N5)/C(c5ccc(OCC(=O)NCCCN6/C(=C\C=C\C=C\C=C\C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)cc5)=c5/cc/c([n-]5)=C(\c5ccc(OCC(=O)NCCCN6/C(=C\C=C\C=C\C=C\C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)cc5)C5=NC(CC5)C(c5ccc(OCC(=O)NCCCN6/C(=C\C=C\C=C\C=C\C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)cc5)c5ccc4[n-]5)cc3)c3cc(I)c(I)c(I)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c21.[Pd+2].

Question 3

What is the InChIKey of palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid?

Accepted Answer

The InChIKey is JVQBLTDHJOZNMU-UHFFFAOYSA-P. The full InChI is InChI=1S/C220H240I24N16O40S8.Pd/c1-213(97-37-49-117-301(273,274)275)169(253(109-45-21-33-69-181(265)266)161-125-145(221)197(229)205(237)189(161)213)61-25-13-9-17-29-65-173-217(5,101-41-53-121-305(285,286)287)193-165(129-149(225)201(233)209(193)241)257(173)113-57-105-245-177(261)133-297-141-81-73-137(74-82-141)185-153-89-91-155(249-153)186(138-75-83-142(84-76-138)298-134-178(262)246-106-58-114-258-166-130-150(226)202(234)210(242)194(166)218(6,102-42-54-122-306(288,289)290)174(258)66-30-18-10-14-26-62-170-214(2,98-38-50-118-302(276,277)278)190-162(126-146(222)198(230)206(190)238)254(170)110-46-22-34-70-182(267)268)157-93-95-159(251-157)188(140-79-87-144(88-80-140)300-136-180(264)248-108-60-116-260-168-132-152(228)204(236)212(244)196(168)220(8,104-44-56-124-308(294,295)296)176(260)68-32-20-12-16-28-64-172-216(4,100-40-52-120-304(282,283)284)192-164(128-148(224)200(232)208(192)240)256(172)112-48-24-36-72-184(271)272)160-96-94-158(252-160)187(156-92-90-154(185)250-156)139-77-85-143(86-78-139)299-135-179(263)247-107-59-115-259-167-131-151(227)203(235)211(243)195(167)219(7,103-43-55-123-307(291,292)293)175(259)67-31-19-11-15-27-63-171-215(3,99-39-51-119-303(279,280)281)191-163(127-147(223)199(231)207(191)239)255(171)111-47-23-35-71-183(269)270;/h9-20,25-32,61-68,73-89,91,94,96,125-132,154,185H,21-24,33-60,69-72,90,92-93,95,97-124,133-136H2,1-8H3,(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.

Question 4

What are the key properties of palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid?

Accepted Answer

palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid has a molecular weight of 7159.08 g/mol, XLogP of 50.08, 112 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 140655712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid
PubChem CID	140655712
Molecular Formula	C220H242I24N16O40PdS8+4
Molecular Weight	7159.08 g/mol
Exact Mass	7155.12
IUPAC Name	palladium(2+);6-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-2-[(1E,3E,5E,7Z)-7-[4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)-1-[3-[[2-[4-[(10Z,15Z,19Z)-10,15,20-tris[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]-2,3,4,5,12,13-hexahydroporphyrin-22,24-diid-5-yl]phenoxy]acetyl]amino]propyl]indol-2-ylidene]hepta-1,3,5-trienyl]indol-1-ium-1-yl]hexanoic acid
SMILES	CC1(CCCCS(=O)(=O)O)C(/C=C/C=C/C=C/C=C2\N(CCCNC(=O)COc3ccc(/C4=C5\CCC(=N5)/C(c5ccc(OCC(=O)NCCCN6/C(=C\C=C\C=C\C=C\C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)cc5)=c5/cc/c([n-]5)=C(\c5ccc(OCC(=O)NCCCN6/C(=C\C=C\C=C\C=C\C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)cc5)C5=NC(CC5)C(c5ccc(OCC(=O)NCCCN6/C(=C\C=C\C=C\C=C\C7=[N+](CCCCCC(=O)O)c8cc(I)c(I)c(I)c8C7(C)CCCCS(=O)(=O)O)C(C)(CCCCS(=O)(=O)O)c7c6cc(I)c(I)c7I)cc5)c5ccc4[n-]5)cc3)c3cc(I)c(I)c(I)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCCC(=O)O)c2cc(I)c(I)c(I)c21.[Pd+2]
InChI	InChI=1S/C220H240I24N16O40S8.Pd/c1-213(97-37-49-117-301(273,274)275)169(253(109-45-21-33-69-181(265)266)161-125-145(221)197(229)205(237)189(161)213)61-25-13-9-17-29-65-173-217(5,101-41-53-121-305(285,286)287)193-165(129-149(225)201(233)209(193)241)257(173)113-57-105-245-177(261)133-297-141-81-73-137(74-82-141)185-153-89-91-155(249-153)186(138-75-83-142(84-76-138)298-134-178(262)246-106-58-114-258-166-130-150(226)202(234)210(242)194(166)218(6,102-42-54-122-306(288,289)290)174(258)66-30-18-10-14-26-62-170-214(2,98-38-50-118-302(276,277)278)190-162(126-146(222)198(230)206(190)238)254(170)110-46-22-34-70-182(267)268)157-93-95-159(251-157)188(140-79-87-144(88-80-140)300-136-180(264)248-108-60-116-260-168-132-152(228)204(236)212(244)196(168)220(8,104-44-56-124-308(294,295)296)176(260)68-32-20-12-16-28-64-172-216(4,100-40-52-120-304(282,283)284)192-164(128-148(224)200(232)208(192)240)256(172)112-48-24-36-72-184(271)272)160-96-94-158(252-160)187(156-92-90-154(185)250-156)139-77-85-143(86-78-139)299-135-179(263)247-107-59-115-259-167-131-151(227)203(235)211(243)195(167)219(7,103-43-55-123-307(291,292)293)175(259)67-31-19-11-15-27-63-171-215(3,99-39-51-119-303(279,280)281)191-163(127-147(223)199(231)207(191)239)255(171)111-47-23-35-71-183(269)270;/h9-20,25-32,61-68,73-89,91,94,96,125-132,154,185H,21-24,33-60,69-72,90,92-93,95,97-124,133-136H2,1-8H3,(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
InChIKey	JVQBLTDHJOZNMU-UHFFFAOYSA-P
XLogP	50.08
TPSA	815.40 Å²
H-Bond Donors	16
H-Bond Acceptors	34
Rotatable Bonds	112
Heavy Atoms	309
Complexity	—

Rule	Value
MW ≤ 500	7159.08
LogP ≤ 5	50.08
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions