4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione

C30H15F4NO2S — CID 129181513

IUPAC4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C30H15F4NO2S/c31-25-23-24(26(32)28(34)27(25)33)30(37)20(29(23)36)15-18-13-14-22(38-18)35(17-9-2-1-3-10-17)21-12-6-8-16-7-4-5-11-19(16)21/h1-15H
InChIKeyAGIUZKVRCYMWCG-UHFFFAOYSA-N
MW529.51 g/mol
LogP8.39
Rot. Bonds4

About 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione

4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 129181513) has the molecular formula C30H15F4NO2S and a molecular weight of 529.51 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID129181513
Molecular FormulaC30H15F4NO2S
Molecular Weight529.51 g/mol
Exact Mass529.08
IUPAC Name4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C30H15F4NO2S/c31-25-23-24(26(32)28(34)27(25)33)30(37)20(29(23)36)15-18-13-14-22(38-18)35(17-9-2-1-3-10-17)21-12-6-8-16-7-4-5-11-19(16)21/h1-15H
InChIKeyAGIUZKVRCYMWCG-UHFFFAOYSA-N
XLogP8.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 58.39
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione (CID 129181513) is 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)C(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is AGIUZKVRCYMWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F4NO2S/c31-25-23-24(26(32)28(34)27(25)33)30(37)20(29(23)36)15-18-13-14-22(38-18)35(17-9-2-1-3-10-17)21-12-6-8-16-7-4-5-11-19(16)21/h1-15H.
What are the key properties of 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione?
4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 529.51 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 129181513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).