3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid

C213H184N14O52 — CID 160881564

IUPAC3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CC(=O)OCC(C)(COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CC(CO)(CO)CO.[C-]#[N+]CC(=O)O.[C-]#[N+]CC(=O)OCC(C)(COC(=O)CC#N)COC(=O)CC#N.[C-]#[N+]c1ccc(-c2ccc(OC(=O)c3ccc(OCCOC(=O)CCC(C)(CCC(=O)OCCOc4ccc(C(=O)Oc5ccc(-c6ccc([N+]#[C-])cc6)cc5)cc4)[N+]#[C-])cc3)cc2)cc1
InChIInChI=1S/C113H92N6O26.C53H43N3O10.C25H19NO5.C14H15N3O6.C5H12O3.C3H3NO2/c1-76(120)139-73-111(2,74-140-109(129)112(71-118,55-51-101(121)135-63-59-131-93-35-27-89(28-36-93)105(125)142-97-43-19-85(20-44-97)81-11-3-77(67-114)4-12-81)56-52-102(122)136-64-60-132-94-37-29-90(30-38-94)106(126)143-98-45-21-86(22-46-98)82-13-5-78(68-115)6-14-82)75-141-110(130)113(72-119,57-53-103(123)137-65-61-133-95-39-31-91(32-40-95)107(127)144-99-47-23-87(24-48-99)83-15-7-79(69-116)8-16-83)58-54-104(124)138-66-62-134-96-41-33-92(34-42-96)108(128)145-100-49-25-88(26-50-100)84-17-9-80(70-117)10-18-84;1-53(56-4,31-29-49(57)63-35-33-61-45-21-13-41(14-22-45)51(59)65-47-25-9-39(10-26-47)37-5-17-43(54-2)18-6-37)32-30-50(58)64-36-34-62-46-23-15-42(16-24-46)52(60)66-48-27-11-40(12-28-48)38-7-19-44(55-3)20-8-38;1-2-24(27)30-16-15-29-22-11-9-21(10-12-22)25(28)31-23-13-7-20(8-14-23)19-5-3-18(17-26)4-6-19;1-14(8-21-11(18)3-5-15,9-22-12(19)4-6-16)10-23-13(20)7-17-2;1-5(2-6,3-7)4-8;1-4-2-3(5)6/h3-50H,51-66,73-75H2,1-2H3;5-28H,29-36H2,1H3;2-14H,1,15-16H2;3-4,7-10H2,1H3;6-8H,2-4H2,1H3;2H2,(H,5,6)
InChIKeySNCDJFAUORTGKY-UHFFFAOYSA-N
MW3771.86 g/mol
LogP33.53
Rot. Bonds89

About 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid

3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid (PubChem CID 160881564) has the molecular formula C213H184N14O52 and a molecular weight of 3771.86 g/mol. Its IUPAC name is 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid.

Molecular Properties

Compound Name3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid
PubChem CID160881564
Molecular FormulaC213H184N14O52
Molecular Weight3771.86 g/mol
Exact Mass3769.22
IUPAC Name3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid
SMILESC=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CC(=O)OCC(C)(COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CC(CO)(CO)CO.[C-]#[N+]CC(=O)O.[C-]#[N+]CC(=O)OCC(C)(COC(=O)CC#N)COC(=O)CC#N.[C-]#[N+]c1ccc(-c2ccc(OC(=O)c3ccc(OCCOC(=O)CCC(C)(CCC(=O)OCCOc4ccc(C(=O)Oc5ccc(-c6ccc([N+]#[C-])cc6)cc5)cc4)[N+]#[C-])cc3)cc2)cc1
InChIInChI=1S/C113H92N6O26.C53H43N3O10.C25H19NO5.C14H15N3O6.C5H12O3.C3H3NO2/c1-76(120)139-73-111(2,74-140-109(129)112(71-118,55-51-101(121)135-63-59-131-93-35-27-89(28-36-93)105(125)142-97-43-19-85(20-44-97)81-11-3-77(67-114)4-12-81)56-52-102(122)136-64-60-132-94-37-29-90(30-38-94)106(126)143-98-45-21-86(22-46-98)82-13-5-78(68-115)6-14-82)75-141-110(130)113(72-119,57-53-103(123)137-65-61-133-95-39-31-91(32-40-95)107(127)144-99-47-23-87(24-48-99)83-15-7-79(69-116)8-16-83)58-54-104(124)138-66-62-134-96-41-33-92(34-42-96)108(128)145-100-49-25-88(26-50-100)84-17-9-80(70-117)10-18-84;1-53(56-4,31-29-49(57)63-35-33-61-45-21-13-41(14-22-45)51(59)65-47-25-9-39(10-26-47)37-5-17-43(54-2)18-6-37)32-30-50(58)64-36-34-62-46-23-15-42(16-24-46)52(60)66-48-27-11-40(12-28-48)38-7-19-44(55-3)20-8-38;1-2-24(27)30-16-15-29-22-11-9-21(10-12-22)25(28)31-23-13-7-20(8-14-23)19-5-3-18(17-26)4-6-19;1-14(8-21-11(18)3-5-15,9-22-12(19)4-6-16)10-23-13(20)7-17-2;1-5(2-6,3-7)4-8;1-4-2-3(5)6/h3-50H,51-66,73-75H2,1-2H3;5-28H,29-36H2,1H3;2-14H,1,15-16H2;3-4,7-10H2,1H3;6-8H,2-4H2,1H3;2H2,(H,5,6)
InChIKeySNCDJFAUORTGKY-UHFFFAOYSA-N
XLogP33.53
TPSA924.51 Ų
H-Bond Donors4
H-Bond Acceptors60
Rotatable Bonds89
Heavy Atoms279
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003771.86
LogP ≤ 533.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1060

Analyze 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid with MolForge

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Related Compounds

1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
CID 143609480
3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
CID 59253767
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
CID 89086785
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate
CID 160878449
3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
CID 175624912
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
CID 143609444
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074
[4-(4-cyanophenyl)phenyl] 4-[5-[[dimethyl(3-prop-2-enoyloxypropyl)silyl]oxy-dimethylsilyl]pentoxy]benzoate
CID 100958797

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid?
The IUPAC name of 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid (CID 160881564) is 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid.
What is the SMILES notation for 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid?
The canonical SMILES for 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid is C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CC(=O)OCC(C)(COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)COC(=O)C(C#N)(CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1)CCC(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CC(CO)(CO)CO.[C-]#[N+]CC(=O)O.[C-]#[N+]CC(=O)OCC(C)(COC(=O)CC#N)COC(=O)CC#N.[C-]#[N+]c1ccc(-c2ccc(OC(=O)c3ccc(OCCOC(=O)CCC(C)(CCC(=O)OCCOc4ccc(C(=O)Oc5ccc(-c6ccc([N+]#[C-])cc6)cc5)cc4)[N+]#[C-])cc3)cc2)cc1.
What is the InChIKey of 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid?
The InChIKey is SNCDJFAUORTGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H92N6O26.C53H43N3O10.C25H19NO5.C14H15N3O6.C5H12O3.C3H3NO2/c1-76(120)139-73-111(2,74-140-109(129)112(71-118,55-51-101(121)135-63-59-131-93-35-27-89(28-36-93)105(125)142-97-43-19-85(20-44-97)81-11-3-77(67-114)4-12-81)56-52-102(122)136-64-60-132-94-37-29-90(30-38-94)106(126)143-98-45-21-86(22-46-98)82-13-5-78(68-115)6-14-82)75-141-110(130)113(72-119,57-53-103(123)137-65-61-133-95-39-31-91(32-40-95)107(127)144-99-47-23-87(24-48-99)83-15-7-79(69-116)8-16-83)58-54-104(124)138-66-62-134-96-41-33-92(34-42-96)108(128)145-100-49-25-88(26-50-100)84-17-9-80(70-117)10-18-84;1-53(56-4,31-29-49(57)63-35-33-61-45-21-13-41(14-22-45)51(59)65-47-25-9-39(10-26-47)37-5-17-43(54-2)18-6-37)32-30-50(58)64-36-34-62-46-23-15-42(16-24-46)52(60)66-48-27-11-40(12-28-48)38-7-19-44(55-3)20-8-38;1-2-24(27)30-16-15-29-22-11-9-21(10-12-22)25(28)31-23-13-7-20(8-14-23)19-5-3-18(17-26)4-6-19;1-14(8-21-11(18)3-5-15,9-22-12(19)4-6-16)10-23-13(20)7-17-2;1-5(2-6,3-7)4-8;1-4-2-3(5)6/h3-50H,51-66,73-75H2,1-2H3;5-28H,29-36H2,1H3;2-14H,1,15-16H2;3-4,7-10H2,1H3;6-8H,2-4H2,1H3;2H2,(H,5,6).
What are the key properties of 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid?
3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid has a molecular weight of 3771.86 g/mol, XLogP of 33.53, 89 rotatable bonds, 4 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(acetyloxymethyl)-3-[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxy-2-methylpropyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;bis[2-[4-[4-(4-isocyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-isocyano-4-methylheptanedioate;[2-[(2-cyanoacetyl)oxymethyl]-3-(2-isocyanoacetyl)oxy-2-methylpropyl] 2-cyanoacetate;[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;2-(hydroxymethyl)-2-methylpropane-1,3-diol;2-isocyanoacetic acid is sourced from PubChem (CID 160881564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).