2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole

C49H38N4O2 — CID 90720041

IUPAC2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole
SMILESC=CC(C=CC)=CC=CCCOc1cccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)o2)c1
InChIInChI=1S/C49H38N4O2/c1-3-17-34(4-2)18-6-5-15-29-54-39-20-16-19-35(32-39)48-50-51-49(55-48)36-30-37(52-44-25-11-7-21-40(44)41-22-8-12-26-45(41)52)33-38(31-36)53-46-27-13-9-23-42(46)43-24-10-14-28-47(43)53/h3-14,16-28,30-33H,2,15,29H2,1H3
InChIKeyGQRGXYWPQHTRBA-UHFFFAOYSA-N
MW714.87 g/mol
LogP12.61
Rot. Bonds11

About 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole

2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 90720041) has the molecular formula C49H38N4O2 and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole
PubChem CID90720041
Molecular FormulaC49H38N4O2
Molecular Weight714.87 g/mol
Exact Mass714.30
IUPAC Name2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole
SMILESC=CC(C=CC)=CC=CCCOc1cccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)o2)c1
InChIInChI=1S/C49H38N4O2/c1-3-17-34(4-2)18-6-5-15-29-54-39-20-16-19-35(32-39)48-50-51-49(55-48)36-30-37(52-44-25-11-7-21-40(44)41-22-8-12-26-45(41)52)33-38(31-36)53-46-27-13-9-23-42(46)43-24-10-14-28-47(43)53/h3-14,16-28,30-33H,2,15,29H2,1H3
InChIKeyGQRGXYWPQHTRBA-UHFFFAOYSA-N
XLogP12.61
TPSA58.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole (CID 90720041) is 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole is C=CC(C=CC)=CC=CCCOc1cccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)o2)c1.
What is the InChIKey of 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is GQRGXYWPQHTRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N4O2/c1-3-17-34(4-2)18-6-5-15-29-54-39-20-16-19-35(32-39)48-50-51-49(55-48)36-30-37(52-44-25-11-7-21-40(44)41-22-8-12-26-45(41)52)33-38(31-36)53-46-27-13-9-23-42(46)43-24-10-14-28-47(43)53/h3-14,16-28,30-33H,2,15,29H2,1H3.
What are the key properties of 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole?
2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 714.87 g/mol, XLogP of 12.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(6-ethenylnona-3,5,7-trienoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90720041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).