(2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine

C48H36FN — CID 144803291

IUPAC(2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine
SMILESC=C/C(=C\C(c1ccccc1)N(F)Cc1ccccc1)c1cccc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1
InChIInChI=1S/C48H36FN/c1-2-35(32-48(36-17-7-4-8-18-36)50(49)33-34-15-5-3-6-16-34)37-19-13-20-38(29-37)39-21-14-22-40(30-39)41-27-28-46-44-25-10-9-23-42(44)43-24-11-12-26-45(43)47(46)31-41/h2-32,48H,1,33H2/b35-32+
InChIKeyWWQJIQUEUNFKGX-LVYIWIAJSA-N
MW645.82 g/mol
LogP13.18
Rot. Bonds9

About (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine

(2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine (PubChem CID 144803291) has the molecular formula C48H36FN and a molecular weight of 645.82 g/mol. Its IUPAC name is (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine
PubChem CID144803291
Molecular FormulaC48H36FN
Molecular Weight645.82 g/mol
Exact Mass645.28
IUPAC Name(2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine
SMILESC=C/C(=C\C(c1ccccc1)N(F)Cc1ccccc1)c1cccc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1
InChIInChI=1S/C48H36FN/c1-2-35(32-48(36-17-7-4-8-18-36)50(49)33-34-15-5-3-6-16-34)37-19-13-20-38(29-37)39-21-14-22-40(30-39)41-27-28-46-44-25-10-9-23-42(44)43-24-11-12-26-45(43)47(46)31-41/h2-32,48H,1,33H2/b35-32+
InChIKeyWWQJIQUEUNFKGX-LVYIWIAJSA-N
XLogP13.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.82
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine?
The IUPAC name of (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine (CID 144803291) is (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine.
What is the SMILES notation for (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine?
The canonical SMILES for (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine is C=C/C(=C\C(c1ccccc1)N(F)Cc1ccccc1)c1cccc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1.
What is the InChIKey of (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine?
The InChIKey is WWQJIQUEUNFKGX-LVYIWIAJSA-N. The full InChI is InChI=1S/C48H36FN/c1-2-35(32-48(36-17-7-4-8-18-36)50(49)33-34-15-5-3-6-16-34)37-19-13-20-38(29-37)39-21-14-22-40(30-39)41-27-28-46-44-25-10-9-23-42(44)43-24-11-12-26-45(43)47(46)31-41/h2-32,48H,1,33H2/b35-32+.
What are the key properties of (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine?
(2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine has a molecular weight of 645.82 g/mol, XLogP of 13.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-benzyl-N-fluoro-1-phenyl-3-[3-(3-triphenylen-2-ylphenyl)phenyl]penta-2,4-dien-1-amine is sourced from PubChem (CID 144803291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).