2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate

C44H41N5O3S2 — CID 171455101

IUPAC2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)c1ccc(-c2cc3c(s2)c2sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)cc2n3-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C44H41N5O3S2/c1-6-8-9-10-11-29-12-16-33(17-13-29)49-37-24-34(20-21-36-35(28-47)41(31(26-45)27-46)52-44(36,3)4)53-42(37)43-38(49)25-39(54-43)30-14-18-32(19-15-30)48(5)22-23-51-40(50)7-2/h7,12-21,24-25H,2,6,8-11,22-23H2,1,3-5H3/b21-20+
InChIKeyPNCVBGDNQWTPMR-QZQOTICOSA-N
MW751.98 g/mol
LogP10.81
Rot. Bonds14

About 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate

2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate (PubChem CID 171455101) has the molecular formula C44H41N5O3S2 and a molecular weight of 751.98 g/mol. Its IUPAC name is 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate
PubChem CID171455101
Molecular FormulaC44H41N5O3S2
Molecular Weight751.98 g/mol
Exact Mass751.27
IUPAC Name2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(C)c1ccc(-c2cc3c(s2)c2sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)cc2n3-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C44H41N5O3S2/c1-6-8-9-10-11-29-12-16-33(17-13-29)49-37-24-34(20-21-36-35(28-47)41(31(26-45)27-46)52-44(36,3)4)53-42(37)43-38(49)25-39(54-43)30-14-18-32(19-15-30)48(5)22-23-51-40(50)7-2/h7,12-21,24-25H,2,6,8-11,22-23H2,1,3-5H3/b21-20+
InChIKeyPNCVBGDNQWTPMR-QZQOTICOSA-N
XLogP10.81
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.98
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate (CID 171455101) is 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate is C=CC(=O)OCCN(C)c1ccc(-c2cc3c(s2)c2sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)cc2n3-c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate?
The InChIKey is PNCVBGDNQWTPMR-QZQOTICOSA-N. The full InChI is InChI=1S/C44H41N5O3S2/c1-6-8-9-10-11-29-12-16-33(17-13-29)49-37-24-34(20-21-36-35(28-47)41(31(26-45)27-46)52-44(36,3)4)53-42(37)43-38(49)25-39(54-43)30-14-18-32(19-15-30)48(5)22-23-51-40(50)7-2/h7,12-21,24-25H,2,6,8-11,22-23H2,1,3-5H3/b21-20+.
What are the key properties of 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate?
2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate has a molecular weight of 751.98 g/mol, XLogP of 10.81, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-7-(4-hexylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N-methylanilino]ethyl prop-2-enoate is sourced from PubChem (CID 171455101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).