4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate

C123H159N15O12S2 — CID 161190929

IUPAC4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCCCOc1cc(N(CCCC)CCCC)ccc1-c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)N(CCCC)C2=O)s1.CCCCC(CC)C(=O)OCCN(CC)c1ccc(-c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)N(CCCCOC(=O)C(C)C)C3=O)s2)c(OC(C)C)c1.[C-]#[N+]C1=C(/C=C/c2ccc(N(CCCC)CCCC)cc2OC(C)(C)CC(C)(C)C)C(=O)N(CCCC)/C1=C(\C#N)[N+]#[C-]
InChIInChI=1S/C44H57N5O4S.C43H53N5O6S.C36H49N5O2/c1-6-11-17-33(10-5)44(51)53-28-16-15-27-52-40-29-35(48(24-12-7-2)25-13-8-3)18-21-38(40)41-23-20-36(54-41)19-22-37-39(32-47)42(34(30-45)31-46)49(43(37)50)26-14-9-4;1-8-11-14-31(9-2)43(51)53-24-22-47(10-3)33-15-18-36(38(25-33)54-30(6)7)39-20-17-34(55-39)16-19-35-37(28-46)40(32(26-44)27-45)48(41(35)49)21-12-13-23-52-42(50)29(4)5;1-11-14-21-40(22-15-12-2)28-19-17-27(31(24-28)43-36(7,8)26-35(4,5)6)18-20-29-32(39-10)33(30(25-37)38-9)41(34(29)42)23-16-13-3/h18-23,29,33H,6-17,24-28H2,1-5H3;15-20,25,29-31H,8-14,21-24H2,1-7H3;17-20,24H,11-16,21-23,26H2,1-8H3/b22-19+;19-16+;20-18+,33-30+
InChIKeyUTSCRVYRBBSFAB-WZFBHJQQSA-N
MW2103.85 g/mol
LogP28.43
Rot. Bonds60

About 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate

4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate (PubChem CID 161190929) has the molecular formula C123H159N15O12S2 and a molecular weight of 2103.85 g/mol. Its IUPAC name is 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate.

Molecular Properties

Compound Name4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate
PubChem CID161190929
Molecular FormulaC123H159N15O12S2
Molecular Weight2103.85 g/mol
Exact Mass2102.17
IUPAC Name4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCCCOc1cc(N(CCCC)CCCC)ccc1-c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)N(CCCC)C2=O)s1.CCCCC(CC)C(=O)OCCN(CC)c1ccc(-c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)N(CCCCOC(=O)C(C)C)C3=O)s2)c(OC(C)C)c1.[C-]#[N+]C1=C(/C=C/c2ccc(N(CCCC)CCCC)cc2OC(C)(C)CC(C)(C)C)C(=O)N(CCCC)/C1=C(\C#N)[N+]#[C-]
InChIInChI=1S/C44H57N5O4S.C43H53N5O6S.C36H49N5O2/c1-6-11-17-33(10-5)44(51)53-28-16-15-27-52-40-29-35(48(24-12-7-2)25-13-8-3)18-21-38(40)41-23-20-36(54-41)19-22-37-39(32-47)42(34(30-45)31-46)49(43(37)50)26-14-9-4;1-8-11-14-31(9-2)43(51)53-24-22-47(10-3)33-15-18-36(38(25-33)54-30(6)7)39-20-17-34(55-39)16-19-35-37(28-46)40(32(26-44)27-45)48(41(35)49)21-12-13-23-52-42(50)29(4)5;1-11-14-21-40(22-15-12-2)28-19-17-27(31(24-28)43-36(7,8)26-35(4,5)6)18-20-29-32(39-10)33(30(25-37)38-9)41(34(29)42)23-16-13-3/h18-23,29,33H,6-17,24-28H2,1-5H3;15-20,25,29-31H,8-14,21-24H2,1-7H3;17-20,24H,11-16,21-23,26H2,1-8H3/b22-19+;19-16+;20-18+,33-30+
InChIKeyUTSCRVYRBBSFAB-WZFBHJQQSA-N
XLogP28.43
TPSA352.49 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002103.85
LogP ≤ 528.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate?
The IUPAC name of 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate (CID 161190929) is 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate.
What is the SMILES notation for 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate?
The canonical SMILES for 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCCCOc1cc(N(CCCC)CCCC)ccc1-c1ccc(/C=C/C2=C(C#N)C(=C(C#N)C#N)N(CCCC)C2=O)s1.CCCCC(CC)C(=O)OCCN(CC)c1ccc(-c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)N(CCCCOC(=O)C(C)C)C3=O)s2)c(OC(C)C)c1.[C-]#[N+]C1=C(/C=C/c2ccc(N(CCCC)CCCC)cc2OC(C)(C)CC(C)(C)C)C(=O)N(CCCC)/C1=C(\C#N)[N+]#[C-].
What is the InChIKey of 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate?
The InChIKey is UTSCRVYRBBSFAB-WZFBHJQQSA-N. The full InChI is InChI=1S/C44H57N5O4S.C43H53N5O6S.C36H49N5O2/c1-6-11-17-33(10-5)44(51)53-28-16-15-27-52-40-29-35(48(24-12-7-2)25-13-8-3)18-21-38(40)41-23-20-36(54-41)19-22-37-39(32-47)42(34(30-45)31-46)49(43(37)50)26-14-9-4;1-8-11-14-31(9-2)43(51)53-24-22-47(10-3)33-15-18-36(38(25-33)54-30(6)7)39-20-17-34(55-39)16-19-35-37(28-46)40(32(26-44)27-45)48(41(35)49)21-12-13-23-52-42(50)29(4)5;1-11-14-21-40(22-15-12-2)28-19-17-27(31(24-28)43-36(7,8)26-35(4,5)6)18-20-29-32(39-10)33(30(25-37)38-9)41(34(29)42)23-16-13-3/h18-23,29,33H,6-17,24-28H2,1-5H3;15-20,25,29-31H,8-14,21-24H2,1-7H3;17-20,24H,11-16,21-23,26H2,1-8H3/b22-19+;19-16+;20-18+,33-30+.
What are the key properties of 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate?
4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate has a molecular weight of 2103.85 g/mol, XLogP of 28.43, 60 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(E)-2-[1-butyl-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-5-(dibutylamino)phenoxy]butyl 2-ethylhexanoate;(2E)-2-[1-butyl-4-[(E)-2-[4-(dibutylamino)-2-(2,4,4-trimethylpentan-2-yloxy)phenyl]ethenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile;2-[4-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-1-[4-(2-methylpropanoyloxy)butyl]-2-oxopyrrol-3-yl]ethenyl]thiophen-2-yl]-N-ethyl-3-propan-2-yloxyanilino]ethyl 2-ethylhexanoate is sourced from PubChem (CID 161190929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).