(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione

C40H24F3N3O2S2 — CID 138551596

IUPAC(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione
SMILESCC(C)c1ccc(N2c3cncnc3-c3cccc4c(-c5cc6sc(/C=C7\C(=O)c8ccc(C(F)(F)F)cc8C7=O)cc6s5)ccc2c34)cc1
InChIInChI=1S/C40H24F3N3O2S2/c1-20(2)21-6-9-23(10-7-21)46-31-13-12-25(26-4-3-5-28(36(26)31)37-32(46)18-44-19-45-37)33-17-35-34(50-33)16-24(49-35)15-30-38(47)27-11-8-22(40(41,42)43)14-29(27)39(30)48/h3-20H,1-2H3/b30-15+
InChIKeyXEIIKCRRMOLDCG-FJEPWZHXSA-N
MW699.78 g/mol
LogP11.63
Rot. Bonds4

About (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione

(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione (PubChem CID 138551596) has the molecular formula C40H24F3N3O2S2 and a molecular weight of 699.78 g/mol. Its IUPAC name is (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione.

Molecular Properties

Compound Name(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione
PubChem CID138551596
Molecular FormulaC40H24F3N3O2S2
Molecular Weight699.78 g/mol
Exact Mass699.13
IUPAC Name(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione
SMILESCC(C)c1ccc(N2c3cncnc3-c3cccc4c(-c5cc6sc(/C=C7\C(=O)c8ccc(C(F)(F)F)cc8C7=O)cc6s5)ccc2c34)cc1
InChIInChI=1S/C40H24F3N3O2S2/c1-20(2)21-6-9-23(10-7-21)46-31-13-12-25(26-4-3-5-28(36(26)31)37-32(46)18-44-19-45-37)33-17-35-34(50-33)16-24(49-35)15-30-38(47)27-11-8-22(40(41,42)43)14-29(27)39(30)48/h3-20H,1-2H3/b30-15+
InChIKeyXEIIKCRRMOLDCG-FJEPWZHXSA-N
XLogP11.63
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione?
The IUPAC name of (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione (CID 138551596) is (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione.
What is the SMILES notation for (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione?
The canonical SMILES for (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione is CC(C)c1ccc(N2c3cncnc3-c3cccc4c(-c5cc6sc(/C=C7\C(=O)c8ccc(C(F)(F)F)cc8C7=O)cc6s5)ccc2c34)cc1.
What is the InChIKey of (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione?
The InChIKey is XEIIKCRRMOLDCG-FJEPWZHXSA-N. The full InChI is InChI=1S/C40H24F3N3O2S2/c1-20(2)21-6-9-23(10-7-21)46-31-13-12-25(26-4-3-5-28(36(26)31)37-32(46)18-44-19-45-37)33-17-35-34(50-33)16-24(49-35)15-30-38(47)27-11-8-22(40(41,42)43)14-29(27)39(30)48/h3-20H,1-2H3/b30-15+.
What are the key properties of (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione?
(2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione has a molecular weight of 699.78 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[8-(4-propan-2-ylphenyl)-3,5,8-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]-5-(trifluoromethyl)indene-1,3-dione is sourced from PubChem (CID 138551596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).