2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole

C50H30N2O — CID 23397782

IUPAC2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole
SMILESc1ccc2c(c1)cc(-c1ccc(-c3nnc(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)o3)c3ccccc13)c1ccccc12
InChIInChI=1S/C50H30N2O/c1-3-15-33-31(13-1)29-47(41-23-11-5-17-35(33)41)43-25-27-45(39-21-9-7-19-37(39)43)49-51-52-50(53-49)46-28-26-44(38-20-8-10-22-40(38)46)48-30-32-14-2-4-16-34(32)36-18-6-12-24-42(36)48/h1-30H
InChIKeyXRDYRMNTCCZXOC-UHFFFAOYSA-N
MW674.80 g/mol
LogP13.66
Rot. Bonds4

About 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole

2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole (PubChem CID 23397782) has the molecular formula C50H30N2O and a molecular weight of 674.80 g/mol. Its IUPAC name is 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole
PubChem CID23397782
Molecular FormulaC50H30N2O
Molecular Weight674.80 g/mol
Exact Mass674.24
IUPAC Name2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole
SMILESc1ccc2c(c1)cc(-c1ccc(-c3nnc(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)o3)c3ccccc13)c1ccccc12
InChIInChI=1S/C50H30N2O/c1-3-15-33-31(13-1)29-47(41-23-11-5-17-35(33)41)43-25-27-45(39-21-9-7-19-37(39)43)49-51-52-50(53-49)46-28-26-44(38-20-8-10-22-40(38)46)48-30-32-14-2-4-16-34(32)36-18-6-12-24-42(36)48/h1-30H
InChIKeyXRDYRMNTCCZXOC-UHFFFAOYSA-N
XLogP13.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole (CID 23397782) is 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole is c1ccc2c(c1)cc(-c1ccc(-c3nnc(-c4ccc(-c5cc6ccccc6c6ccccc56)c5ccccc45)o3)c3ccccc13)c1ccccc12.
What is the InChIKey of 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole?
The InChIKey is XRDYRMNTCCZXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O/c1-3-15-33-31(13-1)29-47(41-23-11-5-17-35(33)41)43-25-27-45(39-21-9-7-19-37(39)43)49-51-52-50(53-49)46-28-26-44(38-20-8-10-22-40(38)46)48-30-32-14-2-4-16-34(32)36-18-6-12-24-42(36)48/h1-30H.
What are the key properties of 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole?
2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole has a molecular weight of 674.80 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 23397782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).