5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole

C54H30N6O3 — CID 22345830

IUPAC5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole
SMILESc1cc(-c2nnoc2-c2cccc3cc4ccccc4cc23)c(-c2nnoc2-c2cccc3cc4ccccc4cc23)c(-c2nnoc2-c2cccc3cc4ccccc4cc23)c1
InChIInChI=1S/C54H30N6O3/c1-4-14-34-28-45-37(25-31(34)11-1)17-7-20-40(45)52-49(55-58-61-52)43-23-10-24-44(50-53(62-59-56-50)41-21-8-18-38-26-32-12-2-5-15-35(32)29-46(38)41)48(43)51-54(63-60-57-51)42-22-9-19-39-27-33-13-3-6-16-36(33)30-47(39)42/h1-30H
InChIKeyFXHWVUSCEWJQOF-UHFFFAOYSA-N
MW810.87 g/mol
LogP13.76
Rot. Bonds6

About 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole

5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole (PubChem CID 22345830) has the molecular formula C54H30N6O3 and a molecular weight of 810.87 g/mol. Its IUPAC name is 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole.

Molecular Properties

Compound Name5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole
PubChem CID22345830
Molecular FormulaC54H30N6O3
Molecular Weight810.87 g/mol
Exact Mass810.24
IUPAC Name5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole
SMILESc1cc(-c2nnoc2-c2cccc3cc4ccccc4cc23)c(-c2nnoc2-c2cccc3cc4ccccc4cc23)c(-c2nnoc2-c2cccc3cc4ccccc4cc23)c1
InChIInChI=1S/C54H30N6O3/c1-4-14-34-28-45-37(25-31(34)11-1)17-7-20-40(45)52-49(55-58-61-52)43-23-10-24-44(50-53(62-59-56-50)41-21-8-18-38-26-32-12-2-5-15-35(32)29-46(38)41)48(43)51-54(63-60-57-51)42-22-9-19-39-27-33-13-3-6-16-36(33)30-47(39)42/h1-30H
InChIKeyFXHWVUSCEWJQOF-UHFFFAOYSA-N
XLogP13.76
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.87
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole?
The IUPAC name of 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole (CID 22345830) is 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole.
What is the SMILES notation for 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole?
The canonical SMILES for 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole is c1cc(-c2nnoc2-c2cccc3cc4ccccc4cc23)c(-c2nnoc2-c2cccc3cc4ccccc4cc23)c(-c2nnoc2-c2cccc3cc4ccccc4cc23)c1.
What is the InChIKey of 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole?
The InChIKey is FXHWVUSCEWJQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N6O3/c1-4-14-34-28-45-37(25-31(34)11-1)17-7-20-40(45)52-49(55-58-61-52)43-23-10-24-44(50-53(62-59-56-50)41-21-8-18-38-26-32-12-2-5-15-35(32)29-46(38)41)48(43)51-54(63-60-57-51)42-22-9-19-39-27-33-13-3-6-16-36(33)30-47(39)42/h1-30H.
What are the key properties of 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole?
5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole has a molecular weight of 810.87 g/mol, XLogP of 13.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-1-yl-4-[2,3-bis(5-anthracen-1-yloxadiazol-4-yl)phenyl]oxadiazole is sourced from PubChem (CID 22345830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).