[2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium

C171H220N24O45P17S5+ — CID 172983502

IUPAC[2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium
SMILESCCN(CC)CCc1ccc(OP(=S)(Oc2ccc(CCN(C)C)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)(Oc4ccc(CCN5C(=O)C(c6ccccc6)=C(c6ccccc6)C5=O)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CC)CO[P+](=O)O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=N3)cc2)cc1
InChIInChI=1S/C171H219N24O45P17S5/c1-17-187(18-2)111-100-136-40-72-160(73-41-136)233-253(258,231-158-68-36-134(37-69-158)98-109-180(8)9)182(12)172-120-146-58-90-154(91-59-146)227-251(228-155-92-60-147(61-93-155)121-173-183(13)254(259,232-159-70-38-135(39-71-159)99-110-181(10)11)237-164-80-48-140(49-81-164)104-115-191(126-242(200,201)202)127-243(203,204)205)177-250(225-152-66-34-144(35-67-152)108-119-195-170(196)168(150-30-26-24-27-31-150)169(171(195)197)151-32-28-25-29-33-151,226-153-88-56-145(57-89-153)122-176-186(16)257(262,239-166-84-52-142(53-85-166)106-117-193(130-246(212,213)214)131-247(215,216)217)240-167-86-54-143(55-87-167)107-118-194(132-248(218,219)220)133-249(221,222)223)178-252(179-251,229-156-94-62-148(63-95-156)123-174-184(14)255(260,234-161-74-42-137(43-75-161)101-112-188(19-3)20-4)236-163-78-46-139(47-79-163)103-114-190(23-7)125-224-241(198)199)230-157-96-64-149(65-97-157)124-175-185(15)256(261,235-162-76-44-138(45-77-162)102-113-189(21-5)22-6)238-165-82-50-141(51-83-165)105-116-192(128-244(206,207)208)129-245(209,210)211/h24-97,120-124H,17-23,98-119,125-133H2,1-16H3,(H16-,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223)/p+1/b172-120+,173-121+,174-123+,175-124+,176-122+
InChIKeyBJPAPXQHIJMBRH-OMESETGTSA-O
MW4018.66 g/mol
LogP32.88
Rot. Bonds108

About [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium

[2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium (PubChem CID 172983502) has the molecular formula C171H220N24O45P17S5+ and a molecular weight of 4018.66 g/mol. Its IUPAC name is [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium
PubChem CID172983502
Molecular FormulaC171H220N24O45P17S5+
Molecular Weight4018.66 g/mol
Exact Mass4015.98
IUPAC Name[2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium
SMILESCCN(CC)CCc1ccc(OP(=S)(Oc2ccc(CCN(C)C)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)(Oc4ccc(CCN5C(=O)C(c6ccccc6)=C(c6ccccc6)C5=O)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CC)CO[P+](=O)O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=N3)cc2)cc1
InChIInChI=1S/C171H219N24O45P17S5/c1-17-187(18-2)111-100-136-40-72-160(73-41-136)233-253(258,231-158-68-36-134(37-69-158)98-109-180(8)9)182(12)172-120-146-58-90-154(91-59-146)227-251(228-155-92-60-147(61-93-155)121-173-183(13)254(259,232-159-70-38-135(39-71-159)99-110-181(10)11)237-164-80-48-140(49-81-164)104-115-191(126-242(200,201)202)127-243(203,204)205)177-250(225-152-66-34-144(35-67-152)108-119-195-170(196)168(150-30-26-24-27-31-150)169(171(195)197)151-32-28-25-29-33-151,226-153-88-56-145(57-89-153)122-176-186(16)257(262,239-166-84-52-142(53-85-166)106-117-193(130-246(212,213)214)131-247(215,216)217)240-167-86-54-143(55-87-167)107-118-194(132-248(218,219)220)133-249(221,222)223)178-252(179-251,229-156-94-62-148(63-95-156)123-174-184(14)255(260,234-161-74-42-137(43-75-161)101-112-188(19-3)20-4)236-163-78-46-139(47-79-163)103-114-190(23-7)125-224-241(198)199)230-157-96-64-149(65-97-157)124-175-185(15)256(261,235-162-76-44-138(45-77-162)102-113-189(21-5)22-6)238-165-82-50-141(51-83-165)105-116-192(128-244(206,207)208)129-245(209,210)211/h24-97,120-124H,17-23,98-119,125-133H2,1-16H3,(H16-,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223)/p+1/b172-120+,173-121+,174-123+,175-124+,176-122+
InChIKeyBJPAPXQHIJMBRH-OMESETGTSA-O
XLogP32.88
TPSA839.31 Ų
H-Bond Donors17
H-Bond Acceptors51
Rotatable Bonds108
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004018.66
LogP ≤ 532.88
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

[2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2,6-bis[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(dimethylamino)ethyl]phenoxy]-[4-[2-[methyl(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-phenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid;phosphenic acid
CID 172922683
CID 90932816
CID 90932816
1-[2-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-[(E)-[dichlorophosphinothioyl(methyl)hydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethyl]-3,4-diphenylpyrrole-2,5-dione
CID 23659268
[2-[4-[[[(E)-[4-[[2-[4-[2-[[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-2-cyanoprop-2-enoyl]amino]ethyl]phenoxy]-4,6-bis[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-4-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[[bis(phosphonomethyl)amino]methyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-[phosphonomethyl(phosphooxymethyl)amino]ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-(phosphonomethyl)amino]methylphosphonic acid
CID 59401072
N-bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-N-[(E)-[4-[[2,4,4,6,6-pentakis[4-[(E)-[bis[4-(2-chloroethoxy)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]methanamine
CID 46242446
[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 59558263
[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[methyl-(methylideneamino)amino]-sulfanylidenephosphanium;(4-ethenylphenoxy)-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 172973930
1-[2-(4-methoxyphenyl)ethyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110558864
disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
CID 59400991
[[[4-[azido(phosphanyl)phosphanyl]phosphanyloxyphenyl]methylideneamino]-methylamino]-[4-[[4-[[[[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]methyliminophosphanyl]phenoxy]-sulfanylidenephosphanium;1,1'-biphenyl
CID 90931812
3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558856
tris[2-[4-[(E)-[bis[4-[(E)-[bis(4-carboxyphenoxy)phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]ethyl]-methylazanium
CID 44818066

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium?
The IUPAC name of [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium (CID 172983502) is [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium?
The canonical SMILES for [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium is CCN(CC)CCc1ccc(OP(=S)(Oc2ccc(CCN(C)C)cc2)N(C)/N=C/c2ccc(OP3(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(C)C)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)(Oc4ccc(CCN5C(=O)C(c6ccccc6)=C(c6ccccc6)C5=O)cc4)=NP(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CC)CO[P+](=O)O)cc5)cc4)(Oc4ccc(/C=N/N(C)P(=S)(Oc5ccc(CCN(CC)CC)cc5)Oc5ccc(CCN(CP(=O)(O)O)CP(=O)(O)O)cc5)cc4)=N3)cc2)cc1.
What is the InChIKey of [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium?
The InChIKey is BJPAPXQHIJMBRH-OMESETGTSA-O. The full InChI is InChI=1S/C171H219N24O45P17S5/c1-17-187(18-2)111-100-136-40-72-160(73-41-136)233-253(258,231-158-68-36-134(37-69-158)98-109-180(8)9)182(12)172-120-146-58-90-154(91-59-146)227-251(228-155-92-60-147(61-93-155)121-173-183(13)254(259,232-159-70-38-135(39-71-159)99-110-181(10)11)237-164-80-48-140(49-81-164)104-115-191(126-242(200,201)202)127-243(203,204)205)177-250(225-152-66-34-144(35-67-152)108-119-195-170(196)168(150-30-26-24-27-31-150)169(171(195)197)151-32-28-25-29-33-151,226-153-88-56-145(57-89-153)122-176-186(16)257(262,239-166-84-52-142(53-85-166)106-117-193(130-246(212,213)214)131-247(215,216)217)240-167-86-54-143(55-87-167)107-118-194(132-248(218,219)220)133-249(221,222)223)178-252(179-251,229-156-94-62-148(63-95-156)123-174-184(14)255(260,234-161-74-42-137(43-75-161)101-112-188(19-3)20-4)236-163-78-46-139(47-79-163)103-114-190(23-7)125-224-241(198)199)230-157-96-64-149(65-97-157)124-175-185(15)256(261,235-162-76-44-138(45-77-162)102-113-189(21-5)22-6)238-165-82-50-141(51-83-165)105-116-192(128-244(206,207)208)129-245(209,210)211/h24-97,120-124H,17-23,98-119,125-133H2,1-16H3,(H16-,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223)/p+1/b172-120+,173-121+,174-123+,175-124+,176-122+.
What are the key properties of [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium?
[2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium has a molecular weight of 4018.66 g/mol, XLogP of 32.88, 108 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[[(E)-[4-[[4-[4-[(E)-[bis[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenoxy]-2-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-[bis(phosphonomethyl)amino]ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-6-[4-[(E)-[[[4-[2-(diethylamino)ethyl]phenoxy]-[4-[2-(dimethylamino)ethyl]phenoxy]phosphinothioyl]-methylhydrazinylidene]methyl]phenoxy]-4-[4-[2-(2,5-dioxo-3,4-diphenylpyrrol-1-yl)ethyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methylideneamino]-methylamino]-[4-[2-(diethylamino)ethyl]phenoxy]phosphinothioyl]oxyphenyl]ethyl-ethylamino]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 172983502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).