(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)

C250H271BrF3N21O21S7 — CID 158224210

IUPAC(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(C)CCO)cc3OC)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(C)CCO)cc3OC)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(C(F)(F)F)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCC(O)CBr)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCCCCO)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N
InChIInChI=1S/C41H43N3O3S.C41H47N3O3S.C40H44BrN3O3S.C36H38F3N3O3S.C36H41N3O3S.2C28H29N3O3S/c1-8-10-25-44(26-11-9-2)33-19-17-31(37(27-33)46-40(45)29(3)4)18-20-34-21-22-35(48-34)23-24-36-38(43-7)39(30(5)28-42)47-41(36,6)32-15-13-12-14-16-32;1-6-8-25-44(26-9-7-2)34-19-17-32(38(29-34)46-28-14-13-27-45)18-20-35-21-22-36(48-35)23-24-37-39(43-5)40(31(3)30-42)47-41(37,4)33-15-11-10-12-16-33;1-6-8-23-44(24-9-7-2)32-17-15-30(37(25-32)46-28-33(45)26-41)16-18-34-19-20-35(48-34)21-22-36-38(43-5)39(29(3)27-42)47-40(36,4)31-13-11-10-12-14-31;1-8-10-20-42(21-11-9-2)27-14-12-26(31(22-27)44-34(43)24(3)4)13-15-28-16-17-29(46-28)18-19-30-32(41-7)33(25(5)23-40)45-35(30,6)36(37,38)39;1-9-11-21-39(22-12-10-2)28-15-13-27(32(23-28)41-35(40)25(3)4)14-16-29-17-18-30(43-29)19-20-31-33(38-8)34(26(5)24-37)42-36(31,6)7;2*1-19(18-29)27-26(30-4)24(28(2,3)34-27)14-13-23-12-11-22(35-23)10-8-20-7-9-21(17-25(20)33-6)31(5)15-16-32/h12-24,27H,3,8-11,25-26H2,1-2,4-6H3;10-12,15-24,29,45H,6-9,13-14,25-28H2,1-4H3;10-22,25,33,45H,6-9,23-24,26,28H2,1-4H3;12-19,22H,3,8-11,20-21H2,1-2,4-6H3;13-20,23H,3,9-12,21-22H2,1-2,4-7H3;2*7-14,17,32H,15-16H2,1-3,5-6H3/b20-18+,24-23+,39-30+;20-18+,24-23+,40-31+;18-16+,22-21+,39-29+;15-13+,19-18+,33-25+;16-14+,20-19+,34-26+;2*10-8+,14-13+,27-19+
InChIKeyGDPIMONIIUWDSE-OJSJXIEDSA-N
MW4267.41 g/mol
LogP63.57
Rot. Bonds89

About (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)

(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile) (PubChem CID 158224210) has the molecular formula C250H271BrF3N21O21S7 and a molecular weight of 4267.41 g/mol. Its IUPAC name is (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile).

Molecular Properties

Compound Name(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)
PubChem CID158224210
Molecular FormulaC250H271BrF3N21O21S7
Molecular Weight4267.41 g/mol
Exact Mass4262.80
IUPAC Name(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)
SMILES[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(C)CCO)cc3OC)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(C)CCO)cc3OC)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(C(F)(F)F)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCC(O)CBr)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCCCCO)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N
InChIInChI=1S/C41H43N3O3S.C41H47N3O3S.C40H44BrN3O3S.C36H38F3N3O3S.C36H41N3O3S.2C28H29N3O3S/c1-8-10-25-44(26-11-9-2)33-19-17-31(37(27-33)46-40(45)29(3)4)18-20-34-21-22-35(48-34)23-24-36-38(43-7)39(30(5)28-42)47-41(36,6)32-15-13-12-14-16-32;1-6-8-25-44(26-9-7-2)34-19-17-32(38(29-34)46-28-14-13-27-45)18-20-35-21-22-36(48-35)23-24-37-39(43-5)40(31(3)30-42)47-41(37,4)33-15-11-10-12-16-33;1-6-8-23-44(24-9-7-2)32-17-15-30(37(25-32)46-28-33(45)26-41)16-18-34-19-20-35(48-34)21-22-36-38(43-5)39(29(3)27-42)47-40(36,4)31-13-11-10-12-14-31;1-8-10-20-42(21-11-9-2)27-14-12-26(31(22-27)44-34(43)24(3)4)13-15-28-16-17-29(46-28)18-19-30-32(41-7)33(25(5)23-40)45-35(30,6)36(37,38)39;1-9-11-21-39(22-12-10-2)28-15-13-27(32(23-28)41-35(40)25(3)4)14-16-29-17-18-30(43-29)19-20-31-33(38-8)34(26(5)24-37)42-36(31,6)7;2*1-19(18-29)27-26(30-4)24(28(2,3)34-27)14-13-23-12-11-22(35-23)10-8-20-7-9-21(17-25(20)33-6)31(5)15-16-32/h12-24,27H,3,8-11,25-26H2,1-2,4-6H3;10-12,15-24,29,45H,6-9,13-14,25-28H2,1-4H3;10-22,25,33,45H,6-9,23-24,26,28H2,1-4H3;12-19,22H,3,8-11,20-21H2,1-2,4-6H3;13-20,23H,3,9-12,21-22H2,1-2,4-7H3;2*7-14,17,32H,15-16H2,1-3,5-6H3/b20-18+,24-23+,39-30+;20-18+,24-23+,40-31+;18-16+,22-21+,39-29+;15-13+,19-18+,33-25+;16-14+,20-19+,34-26+;2*10-8+,14-13+,27-19+
InChIKeyGDPIMONIIUWDSE-OJSJXIEDSA-N
XLogP63.57
TPSA481.08 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds89
Heavy Atoms303
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004267.41
LogP ≤ 563.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Analyze (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile) with MolForge

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Launch Full Analysis

Related Compounds

(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile
CID 88856692
(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dipropylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dipropylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dipropylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-hydroxy-4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile
CID 162025585
5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophene-2-carbaldehyde;2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile
CID 160830062
2-[4-[(E)-2-[5-[(E)-2-[4-[4-hydroxybutyl(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 153411908
bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile);(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[3-isocyano-4-[(E)-2-[5-[(E)-2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanenitrile);(2E)-2-[3-isocyano-4-[(E)-2-[5-[(E)-2-(6-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanenitrile
CID 158752423
2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane
CID 160843824
(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile
CID 88856839
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline
CID 148793658
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88857406
2-(4-amino-N-ethylanilino)ethanol;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile;4-nitroaniline
CID 159925582
2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
CID 155787638
2-[4-[(E)-2-[5-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5-methyl-5-(4-phenylphenyl)furan-2-ylidene]propanedinitrile
CID 139375686

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)?
The IUPAC name of (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile) (CID 158224210) is (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile).
What is the SMILES notation for (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)?
The canonical SMILES for (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile) is [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(C)CCO)cc3OC)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(C)CCO)cc3OC)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(C(F)(F)F)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(C)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OC(=O)C(=C)C)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCC(O)CBr)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCCCCO)s2)C(C)(c2ccccc2)O/C1=C(\C)C#N.
What is the InChIKey of (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)?
The InChIKey is GDPIMONIIUWDSE-OJSJXIEDSA-N. The full InChI is InChI=1S/C41H43N3O3S.C41H47N3O3S.C40H44BrN3O3S.C36H38F3N3O3S.C36H41N3O3S.2C28H29N3O3S/c1-8-10-25-44(26-11-9-2)33-19-17-31(37(27-33)46-40(45)29(3)4)18-20-34-21-22-35(48-34)23-24-36-38(43-7)39(30(5)28-42)47-41(36,6)32-15-13-12-14-16-32;1-6-8-25-44(26-9-7-2)34-19-17-32(38(29-34)46-28-14-13-27-45)18-20-35-21-22-36(48-35)23-24-37-39(43-5)40(31(3)30-42)47-41(37,4)33-15-11-10-12-16-33;1-6-8-23-44(24-9-7-2)32-17-15-30(37(25-32)46-28-33(45)26-41)16-18-34-19-20-35(48-34)21-22-36-38(43-5)39(29(3)27-42)47-40(36,4)31-13-11-10-12-14-31;1-8-10-20-42(21-11-9-2)27-14-12-26(31(22-27)44-34(43)24(3)4)13-15-28-16-17-29(46-28)18-19-30-32(41-7)33(25(5)23-40)45-35(30,6)36(37,38)39;1-9-11-21-39(22-12-10-2)28-15-13-27(32(23-28)41-35(40)25(3)4)14-16-29-17-18-30(43-29)19-20-31-33(38-8)34(26(5)24-37)42-36(31,6)7;2*1-19(18-29)27-26(30-4)24(28(2,3)34-27)14-13-23-12-11-22(35-23)10-8-20-7-9-21(17-25(20)33-6)31(5)15-16-32/h12-24,27H,3,8-11,25-26H2,1-2,4-6H3;10-12,15-24,29,45H,6-9,13-14,25-28H2,1-4H3;10-22,25,33,45H,6-9,23-24,26,28H2,1-4H3;12-19,22H,3,8-11,20-21H2,1-2,4-6H3;13-20,23H,3,9-12,21-22H2,1-2,4-7H3;2*7-14,17,32H,15-16H2,1-3,5-6H3/b20-18+,24-23+,39-30+;20-18+,24-23+,40-31+;18-16+,22-21+,39-29+;15-13+,19-18+,33-25+;16-14+,20-19+,34-26+;2*10-8+,14-13+,27-19+.
What are the key properties of (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile)?
(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile) has a molecular weight of 4267.41 g/mol, XLogP of 63.57, 89 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(3-bromo-2-hydroxypropoxy)-4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;[2-[(E)-2-[5-[(E)-2-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(dibutylamino)phenyl] 2-methylprop-2-enoate;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(4-hydroxybutoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanenitrile;bis((2E)-2-[4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-methoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanenitrile) is sourced from PubChem (CID 158224210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).