(2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione

C36H24FNO2S — CID 58203053

IUPAC(2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C3\C(=O)c4cc5cc6ccc(F)cc6cc5cc4C3=O)s2)cc1
InChIInChI=1S/C36H24FNO2S/c1-21-3-9-28(10-4-21)38(29-11-5-22(2)6-12-29)34-14-13-30(41-34)20-33-35(39)31-18-25-15-23-7-8-27(37)17-24(23)16-26(25)19-32(31)36(33)40/h3-20H,1-2H3/b33-20+
InChIKeyOOLUSAXKBQRWOJ-FMFFXOCNSA-N
MW553.66 g/mol
LogP9.74
Rot. Bonds4

About (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione

(2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione (PubChem CID 58203053) has the molecular formula C36H24FNO2S and a molecular weight of 553.66 g/mol. Its IUPAC name is (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione.

Molecular Properties

Compound Name(2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
PubChem CID58203053
Molecular FormulaC36H24FNO2S
Molecular Weight553.66 g/mol
Exact Mass553.15
IUPAC Name(2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C3\C(=O)c4cc5cc6ccc(F)cc6cc5cc4C3=O)s2)cc1
InChIInChI=1S/C36H24FNO2S/c1-21-3-9-28(10-4-21)38(29-11-5-22(2)6-12-29)34-14-13-30(41-34)20-33-35(39)31-18-25-15-23-7-8-27(37)17-24(23)16-26(25)19-32(31)36(33)40/h3-20H,1-2H3/b33-20+
InChIKeyOOLUSAXKBQRWOJ-FMFFXOCNSA-N
XLogP9.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 59.74
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?
The IUPAC name of (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione (CID 58203053) is (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione.
What is the SMILES notation for (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?
The canonical SMILES for (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C3\C(=O)c4cc5cc6ccc(F)cc6cc5cc4C3=O)s2)cc1.
What is the InChIKey of (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?
The InChIKey is OOLUSAXKBQRWOJ-FMFFXOCNSA-N. The full InChI is InChI=1S/C36H24FNO2S/c1-21-3-9-28(10-4-21)38(29-11-5-22(2)6-12-29)34-14-13-30(41-34)20-33-35(39)31-18-25-15-23-7-8-27(37)17-24(23)16-26(25)19-32(31)36(33)40/h3-20H,1-2H3/b33-20+.
What are the key properties of (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione?
(2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione has a molecular weight of 553.66 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-fluoro-2-[[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]methylidene]cyclopenta[b]anthracene-1,3-dione is sourced from PubChem (CID 58203053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).