1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine

C29H19N3O — CID 2243707

IUPAC1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine
SMILESC(=N/c1ccc(-c2nnc(-c3ccccc3)o2)cc1)\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C29H19N3O/c1-2-8-20(9-3-1)28-31-32-29(33-28)21-14-16-24(17-15-21)30-19-27-25-12-6-4-10-22(25)18-23-11-5-7-13-26(23)27/h1-19H/b30-19+
InChIKeyFGTPSMHDCWRYSK-NDZAJKAJSA-N
MW425.49 g/mol
LogP7.46
Rot. Bonds4

About 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine

1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine (PubChem CID 2243707) has the molecular formula C29H19N3O and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine.

Molecular Properties

Compound Name1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine
PubChem CID2243707
Molecular FormulaC29H19N3O
Molecular Weight425.49 g/mol
Exact Mass425.15
IUPAC Name1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine
SMILESC(=N/c1ccc(-c2nnc(-c3ccccc3)o2)cc1)\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C29H19N3O/c1-2-8-20(9-3-1)28-31-32-29(33-28)21-14-16-24(17-15-21)30-19-27-25-12-6-4-10-22(25)18-23-11-5-7-13-26(23)27/h1-19H/b30-19+
InChIKeyFGTPSMHDCWRYSK-NDZAJKAJSA-N
XLogP7.46
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine?
The IUPAC name of 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine (CID 2243707) is 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine.
What is the SMILES notation for 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine?
The canonical SMILES for 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine is C(=N/c1ccc(-c2nnc(-c3ccccc3)o2)cc1)\c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine?
The InChIKey is FGTPSMHDCWRYSK-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H19N3O/c1-2-8-20(9-3-1)28-31-32-29(33-28)21-14-16-24(17-15-21)30-19-27-25-12-6-4-10-22(25)18-23-11-5-7-13-26(23)27/h1-19H/b30-19+.
What are the key properties of 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine?
1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine has a molecular weight of 425.49 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methanimine is sourced from PubChem (CID 2243707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).