2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid

C34H26BF3N2O2 — CID 88617215

IUPAC2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid
SMILESCCN1C=CC(=CC=C(/N=C(/B(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C34H26BF3N2O2/c1-2-40-22-21-23(30-5-3-4-6-32(30)40)9-20-31(34(41)42)39-33(24-7-14-27(36)15-8-24)35(25-10-16-28(37)17-11-25)26-12-18-29(38)19-13-26/h3-22H,2H2,1H3,(H,41,42)/b23-9?,31-20?,39-33+
InChIKeyCVGZCJSEAZQUQN-BFLHSVFFSA-N
MW562.40 g/mol
LogP6.15
Rot. Bonds8

About 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid

2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid (PubChem CID 88617215) has the molecular formula C34H26BF3N2O2 and a molecular weight of 562.40 g/mol. Its IUPAC name is 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid.

Molecular Properties

Compound Name2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid
PubChem CID88617215
Molecular FormulaC34H26BF3N2O2
Molecular Weight562.40 g/mol
Exact Mass562.20
IUPAC Name2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid
SMILESCCN1C=CC(=CC=C(/N=C(/B(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C34H26BF3N2O2/c1-2-40-22-21-23(30-5-3-4-6-32(30)40)9-20-31(34(41)42)39-33(24-7-14-27(36)15-8-24)35(25-10-16-28(37)17-11-25)26-12-18-29(38)19-13-26/h3-22H,2H2,1H3,(H,41,42)/b23-9?,31-20?,39-33+
InChIKeyCVGZCJSEAZQUQN-BFLHSVFFSA-N
XLogP6.15
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid?
The IUPAC name of 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid (CID 88617215) is 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid.
What is the SMILES notation for 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid?
The canonical SMILES for 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid is CCN1C=CC(=CC=C(/N=C(/B(c2ccc(F)cc2)c2ccc(F)cc2)c2ccc(F)cc2)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid?
The InChIKey is CVGZCJSEAZQUQN-BFLHSVFFSA-N. The full InChI is InChI=1S/C34H26BF3N2O2/c1-2-40-22-21-23(30-5-3-4-6-32(30)40)9-20-31(34(41)42)39-33(24-7-14-27(36)15-8-24)35(25-10-16-28(37)17-11-25)26-12-18-29(38)19-13-26/h3-22H,2H2,1H3,(H,41,42)/b23-9?,31-20?,39-33+.
What are the key properties of 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid?
2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid has a molecular weight of 562.40 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(4-fluorophenyl)boranyl-(4-fluorophenyl)methylidene]amino]-4-(1-ethylquinolin-4-ylidene)but-2-enoic acid is sourced from PubChem (CID 88617215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).