2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole

C32H20N4O — CID 59501381

IUPAC2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccncn5)c5ccccc45)cc3)o2)cc1
InChIInChI=1S/C32H20N4O/c1-2-8-22(9-3-1)31-35-36-32(37-31)23-16-14-21(15-17-23)29-24-10-4-6-12-26(24)30(28-18-19-33-20-34-28)27-13-7-5-11-25(27)29/h1-20H
InChIKeyFMTAKWAJUFLKDU-UHFFFAOYSA-N
MW476.54 g/mol
LogP7.83
Rot. Bonds4

About 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 59501381) has the molecular formula C32H20N4O and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole
PubChem CID59501381
Molecular FormulaC32H20N4O
Molecular Weight476.54 g/mol
Exact Mass476.16
IUPAC Name2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccncn5)c5ccccc45)cc3)o2)cc1
InChIInChI=1S/C32H20N4O/c1-2-8-22(9-3-1)31-35-36-32(37-31)23-16-14-21(15-17-23)29-24-10-4-6-12-26(24)30(28-18-19-33-20-34-28)27-13-7-5-11-25(27)29/h1-20H
InChIKeyFMTAKWAJUFLKDU-UHFFFAOYSA-N
XLogP7.83
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole (CID 59501381) is 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccncn5)c5ccccc45)cc3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is FMTAKWAJUFLKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4O/c1-2-8-22(9-3-1)31-35-36-32(37-31)23-16-14-21(15-17-23)29-24-10-4-6-12-26(24)30(28-18-19-33-20-34-28)27-13-7-5-11-25(27)29/h1-20H.
What are the key properties of 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole?
2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 476.54 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-(10-pyrimidin-4-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 59501381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).