2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione

C40H35F2NO2S — CID 134507006

IUPAC2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C40H35F2NO2S/c1-39(2,3)25-9-15-28(16-10-25)43(29-17-11-26(12-18-29)40(4,5)6)27-13-7-24(8-14-27)36-20-19-30(46-36)21-33-37(44)31-22-34(41)35(42)23-32(31)38(33)45/h7-23H,1-6H3
InChIKeyNLZKHYZSJFQYAK-UHFFFAOYSA-N
MW631.79 g/mol
LogP11.22
Rot. Bonds5

About 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 134507006) has the molecular formula C40H35F2NO2S and a molecular weight of 631.79 g/mol. Its IUPAC name is 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID134507006
Molecular FormulaC40H35F2NO2S
Molecular Weight631.79 g/mol
Exact Mass631.24
IUPAC Name2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3ccc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C40H35F2NO2S/c1-39(2,3)25-9-15-28(16-10-25)43(29-17-11-26(12-18-29)40(4,5)6)27-13-7-24(8-14-27)36-20-19-30(46-36)21-33-37(44)31-22-34(41)35(42)23-32(31)38(33)45/h7-23H,1-6H3
InChIKeyNLZKHYZSJFQYAK-UHFFFAOYSA-N
XLogP11.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.79
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 134507006) is 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is NLZKHYZSJFQYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F2NO2S/c1-39(2,3)25-9-15-28(16-10-25)43(29-17-11-26(12-18-29)40(4,5)6)27-13-7-24(8-14-27)36-20-19-30(46-36)21-33-37(44)31-22-34(41)35(42)23-32(31)38(33)45/h7-23H,1-6H3.
What are the key properties of 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 631.79 g/mol, XLogP of 11.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 134507006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).