1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile

C205H168F3N15O15S10 — CID 158455240

IUPAC1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile
SMILESC=C(C)C(=O)OCCCCCCN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C)=C(C#N)C1=O.CC1=C(C#N)C(=O)N(CCCCCCO)C(=O)C1=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.CC1=C(C#N)C(=O)N(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.CCCCC(CC)CN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C)=C(C#N)C1=O.CCCCN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C(F)(F)F)=C(C#N)C1=O
InChIInChI=1S/C44H39N3O4S2.C42H39N3O2S2.C41H27N3O4S2.C40H35N3O3S2.C38H28F3N3O2S2/c1-30(2)44(50)51-27-13-5-4-12-26-46-42(48)37(31(3)38(29-45)43(46)49)28-36-22-23-40(52-36)41-25-24-39(53-41)32-18-20-35(21-19-32)47(33-14-8-6-9-15-33)34-16-10-7-11-17-34;1-4-6-13-30(5-2)28-44-41(46)36(29(3)37(27-43)42(44)47)26-35-22-23-39(48-35)40-25-24-38(49-40)31-18-20-34(21-19-31)45(32-14-9-7-10-15-32)33-16-11-8-12-17-33;1-26-34(39(45)44(40(46)35(26)25-42)32-18-14-28(15-19-32)41(47)48)24-33-20-21-37(49-33)38-23-22-36(50-38)27-12-16-31(17-13-27)43(29-8-4-2-5-9-29)30-10-6-3-7-11-30;1-28-34(39(45)42(40(46)35(28)27-41)24-10-2-3-11-25-44)26-33-20-21-37(47-33)38-23-22-36(48-38)29-16-18-32(19-17-29)43(30-12-6-4-7-13-30)31-14-8-5-9-15-31;1-2-3-22-43-36(45)30(35(38(39,40)41)31(24-42)37(43)46)23-29-18-19-33(47-29)34-21-20-32(48-34)25-14-16-28(17-15-25)44(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h6-11,14-25,28H,1,4-5,12-13,26-27H2,2-3H3;7-12,14-26,30H,4-6,13,28H2,1-3H3;2-24H,1H3,(H,47,48);4-9,12-23,26,44H,2-3,10-11,24-25H2,1H3;4-21,23H,2-3,22H2,1H3
InChIKeyHEMJGZCYIHOSRJ-UHFFFAOYSA-N
MW3459.35 g/mol
LogP52.72
Rot. Bonds55

About 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile

1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 158455240) has the molecular formula C205H168F3N15O15S10 and a molecular weight of 3459.35 g/mol. Its IUPAC name is 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile
PubChem CID158455240
Molecular FormulaC205H168F3N15O15S10
Molecular Weight3459.35 g/mol
Exact Mass3456.00
IUPAC Name1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile
SMILESC=C(C)C(=O)OCCCCCCN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C)=C(C#N)C1=O.CC1=C(C#N)C(=O)N(CCCCCCO)C(=O)C1=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.CC1=C(C#N)C(=O)N(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.CCCCC(CC)CN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C)=C(C#N)C1=O.CCCCN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C(F)(F)F)=C(C#N)C1=O
InChIInChI=1S/C44H39N3O4S2.C42H39N3O2S2.C41H27N3O4S2.C40H35N3O3S2.C38H28F3N3O2S2/c1-30(2)44(50)51-27-13-5-4-12-26-46-42(48)37(31(3)38(29-45)43(46)49)28-36-22-23-40(52-36)41-25-24-39(53-41)32-18-20-35(21-19-32)47(33-14-8-6-9-15-33)34-16-10-7-11-17-34;1-4-6-13-30(5-2)28-44-41(46)36(29(3)37(27-43)42(44)47)26-35-22-23-39(48-35)40-25-24-38(49-40)31-18-20-34(21-19-31)45(32-14-9-7-10-15-32)33-16-11-8-12-17-33;1-26-34(39(45)44(40(46)35(26)25-42)32-18-14-28(15-19-32)41(47)48)24-33-20-21-37(49-33)38-23-22-36(50-38)27-12-16-31(17-13-27)43(29-8-4-2-5-9-29)30-10-6-3-7-11-30;1-28-34(39(45)42(40(46)35(28)27-41)24-10-2-3-11-25-44)26-33-20-21-37(47-33)38-23-22-36(48-38)29-16-18-32(19-17-29)43(30-12-6-4-7-13-30)31-14-8-5-9-15-31;1-2-3-22-43-36(45)30(35(38(39,40)41)31(24-42)37(43)46)23-29-18-19-33(47-29)34-21-20-32(48-34)25-14-16-28(17-15-25)44(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h6-11,14-25,28H,1,4-5,12-13,26-27H2,2-3H3;7-12,14-26,30H,4-6,13,28H2,1-3H3;2-24H,1H3,(H,47,48);4-9,12-23,26,44H,2-3,10-11,24-25H2,1H3;4-21,23H,2-3,22H2,1H3
InChIKeyHEMJGZCYIHOSRJ-UHFFFAOYSA-N
XLogP52.72
TPSA405.88 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds55
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003459.35
LogP ≤ 552.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile with MolForge

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Related Compounds

1-(2-ethylhexyl)-4-methyl-5-[[5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 78058236
5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258102
4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane
CID 161127985
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
CID 134393823
1-(2-ethylhexyl)-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 76797314
(Z)-3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-isocyanoprop-2-enoic acid
CID 123680775
4-[5-[1,4-bis(2-ethylhexyl)-3-[4-[4-(N-(4-hexoxyphenyl)-4-methylanilino)phenyl]phenyl]-2,5-dioxopyrrolo[3,2-b]pyrrol-6-yl]thiophen-2-yl]benzaldehyde
CID 135297806
(2Z)-2-[(2Z)-2-[[5-[5-[1-[5-[7-[5-[4-[5-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]-9-heptadecan-9-ylcarbazol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 159001550
1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-4-[5-[5-[5-[1-[5-(6-dodecyl-[1]benzothiolo[2,3-b]indol-9-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132849257
2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione
CID 122228884
4-(N-[4-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]phenyl]anilino)benzonitrile
CID 138637061
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4-fluorophenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102501653

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile?
The IUPAC name of 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile (CID 158455240) is 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile is C=C(C)C(=O)OCCCCCCN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C)=C(C#N)C1=O.CC1=C(C#N)C(=O)N(CCCCCCO)C(=O)C1=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.CC1=C(C#N)C(=O)N(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.CCCCC(CC)CN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C)=C(C#N)C1=O.CCCCN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(C(F)(F)F)=C(C#N)C1=O.
What is the InChIKey of 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile?
The InChIKey is HEMJGZCYIHOSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N3O4S2.C42H39N3O2S2.C41H27N3O4S2.C40H35N3O3S2.C38H28F3N3O2S2/c1-30(2)44(50)51-27-13-5-4-12-26-46-42(48)37(31(3)38(29-45)43(46)49)28-36-22-23-40(52-36)41-25-24-39(53-41)32-18-20-35(21-19-32)47(33-14-8-6-9-15-33)34-16-10-7-11-17-34;1-4-6-13-30(5-2)28-44-41(46)36(29(3)37(27-43)42(44)47)26-35-22-23-39(48-35)40-25-24-38(49-40)31-18-20-34(21-19-31)45(32-14-9-7-10-15-32)33-16-11-8-12-17-33;1-26-34(39(45)44(40(46)35(26)25-42)32-18-14-28(15-19-32)41(47)48)24-33-20-21-37(49-33)38-23-22-36(50-38)27-12-16-31(17-13-27)43(29-8-4-2-5-9-29)30-10-6-3-7-11-30;1-28-34(39(45)42(40(46)35(28)27-41)24-10-2-3-11-25-44)26-33-20-21-37(47-33)38-23-22-36(48-38)29-16-18-32(19-17-29)43(30-12-6-4-7-13-30)31-14-8-5-9-15-31;1-2-3-22-43-36(45)30(35(38(39,40)41)31(24-42)37(43)46)23-29-18-19-33(47-29)34-21-20-32(48-34)25-14-16-28(17-15-25)44(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h6-11,14-25,28H,1,4-5,12-13,26-27H2,2-3H3;7-12,14-26,30H,4-6,13,28H2,1-3H3;2-24H,1H3,(H,47,48);4-9,12-23,26,44H,2-3,10-11,24-25H2,1H3;4-21,23H,2-3,22H2,1H3.
What are the key properties of 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile?
1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 3459.35 g/mol, XLogP of 52.72, 55 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-4-(trifluoromethyl)pyridine-3-carbonitrile;4-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]benzoic acid;6-[3-cyano-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1-pyridinyl]hexyl 2-methylprop-2-enoate;1-(2-ethylhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile;1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-5-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 158455240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).