(4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione

C40H24F6N4O4 — CID 129392631

IUPAC(4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
SMILESO=C1/C(=C\Nc2ccc(N/C=C3\C(=O)N(c4ccccc4C(F)(F)F)C(=O)c4ccccc43)cc2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C40H24F6N4O4/c41-39(42,43)31-13-5-7-15-33(31)49-35(51)27-11-3-1-9-25(27)29(37(49)53)21-47-23-17-19-24(20-18-23)48-22-30-26-10-2-4-12-28(26)36(52)50(38(30)54)34-16-8-6-14-32(34)40(44,45)46/h1-22,47-48H/b29-21-,30-22-
InChIKeyQDFWTDKFWRRMOC-DHQAUHHZSA-N
MW738.64 g/mol
LogP9.00
Rot. Bonds6

About (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione

(4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione (PubChem CID 129392631) has the molecular formula C40H24F6N4O4 and a molecular weight of 738.64 g/mol. Its IUPAC name is (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
PubChem CID129392631
Molecular FormulaC40H24F6N4O4
Molecular Weight738.64 g/mol
Exact Mass738.17
IUPAC Name(4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
SMILESO=C1/C(=C\Nc2ccc(N/C=C3\C(=O)N(c4ccccc4C(F)(F)F)C(=O)c4ccccc43)cc2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C40H24F6N4O4/c41-39(42,43)31-13-5-7-15-33(31)49-35(51)27-11-3-1-9-25(27)29(37(49)53)21-47-23-17-19-24(20-18-23)48-22-30-26-10-2-4-12-28(26)36(52)50(38(30)54)34-16-8-6-14-32(34)40(44,45)46/h1-22,47-48H/b29-21-,30-22-
InChIKeyQDFWTDKFWRRMOC-DHQAUHHZSA-N
XLogP9.00
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.64
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione (CID 129392631) is (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione is O=C1/C(=C\Nc2ccc(N/C=C3\C(=O)N(c4ccccc4C(F)(F)F)C(=O)c4ccccc43)cc2)c2ccccc2C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
The InChIKey is QDFWTDKFWRRMOC-DHQAUHHZSA-N. The full InChI is InChI=1S/C40H24F6N4O4/c41-39(42,43)31-13-5-7-15-33(31)49-35(51)27-11-3-1-9-25(27)29(37(49)53)21-47-23-17-19-24(20-18-23)48-22-30-26-10-2-4-12-28(26)36(52)50(38(30)54)34-16-8-6-14-32(34)40(44,45)46/h1-22,47-48H/b29-21-,30-22-.
What are the key properties of (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione?
(4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione has a molecular weight of 738.64 g/mol, XLogP of 9.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[[(Z)-[1,3-dioxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-ylidene]methyl]amino]anilino]methylidene]-2-[2-(trifluoromethyl)phenyl]isoquinoline-1,3-dione is sourced from PubChem (CID 129392631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).