2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole

C37H23N3O — CID 59501416

IUPAC2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccc6cnccc6c5)c5ccccc45)cc3)o2)cc1
InChIInChI=1S/C37H23N3O/c1-2-8-25(9-3-1)36-39-40-37(41-36)26-16-14-24(15-17-26)34-30-10-4-6-12-32(30)35(33-13-7-5-11-31(33)34)28-18-19-29-23-38-21-20-27(29)22-28/h1-23H
InChIKeyNAXXALAUXBWNNH-UHFFFAOYSA-N
MW525.61 g/mol
LogP9.59
Rot. Bonds4

About 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 59501416) has the molecular formula C37H23N3O and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID59501416
Molecular FormulaC37H23N3O
Molecular Weight525.61 g/mol
Exact Mass525.18
IUPAC Name2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccc6cnccc6c5)c5ccccc45)cc3)o2)cc1
InChIInChI=1S/C37H23N3O/c1-2-8-25(9-3-1)36-39-40-37(41-36)26-16-14-24(15-17-26)34-30-10-4-6-12-32(30)35(33-13-7-5-11-31(33)34)28-18-19-29-23-38-21-20-27(29)22-28/h1-23H
InChIKeyNAXXALAUXBWNNH-UHFFFAOYSA-N
XLogP9.59
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-(4-naphthalen-2-ylphenyl)-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-naphthalen-2-yl-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-(3-phenylphenyl)-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole
CID 157293411
5-naphthalen-2-yl-10-[3-(5-phenylbenzo[g]isoquinolin-10-yl)phenyl]benzo[g]isoquinoline
CID 59183021
2-phenyl-5-(10-phenylanthracen-9-yl)-1,3,4-oxadiazole
CID 146763008
7-(10-naphthalen-2-ylanthracen-9-yl)-5,10-diphenylbenzo[g]isoquinoline
CID 59182917
10-(4-naphthalen-2-ylphenyl)-5-phenylbenzo[g]isoquinoline
CID 59183268
9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 58876197
2,5-bis[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-1,3,4-oxadiazole
CID 101440187
2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59501428
3-[4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)phenyl]pyridine
CID 90361582
7-[10-(3-phenylphenyl)anthracen-9-yl]-[1]benzofuro[3,2-g]isoquinoline
CID 121340878
9-naphthalen-2-yl-10-(10-phenylanthracen-9-yl)anthracene
CID 59557532
6-naphthalen-2-ylisoquinoline
CID 59724414

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole (CID 59501416) is 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccc6cnccc6c5)c5ccccc45)cc3)o2)cc1.
What is the InChIKey of 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is NAXXALAUXBWNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3O/c1-2-8-25(9-3-1)36-39-40-37(41-36)26-16-14-24(15-17-26)34-30-10-4-6-12-32(30)35(33-13-7-5-11-31(33)34)28-18-19-29-23-38-21-20-27(29)22-28/h1-23H.
What are the key properties of 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 525.61 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-isoquinolin-6-ylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 59501416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).