2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole

C54H56N4O — CID 58609308

IUPAC2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)cc(-c4nnc(-c5ccccc5)o4)c3)ccc21
InChIInChI=1S/C54H56N4O/c1-3-5-7-9-11-20-32-57-49-26-18-16-24-45(49)47-37-40(28-30-51(47)57)42-34-43(36-44(35-42)54-56-55-53(59-54)39-22-14-13-15-23-39)41-29-31-52-48(38-41)46-25-17-19-27-50(46)58(52)33-21-12-10-8-6-4-2/h13-19,22-31,34-38H,3-12,20-21,32-33H2,1-2H3
InChIKeyMTZKFRCJZBSDGA-UHFFFAOYSA-N
MW777.07 g/mol
LogP15.67
Rot. Bonds18

About 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole

2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 58609308) has the molecular formula C54H56N4O and a molecular weight of 777.07 g/mol. Its IUPAC name is 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID58609308
Molecular FormulaC54H56N4O
Molecular Weight777.07 g/mol
Exact Mass776.45
IUPAC Name2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)cc(-c4nnc(-c5ccccc5)o4)c3)ccc21
InChIInChI=1S/C54H56N4O/c1-3-5-7-9-11-20-32-57-49-26-18-16-24-45(49)47-37-40(28-30-51(47)57)42-34-43(36-44(35-42)54-56-55-53(59-54)39-22-14-13-15-23-39)41-29-31-52-48(38-41)46-25-17-19-27-50(46)58(52)33-21-12-10-8-6-4-2/h13-19,22-31,34-38H,3-12,20-21,32-33H2,1-2H3
InChIKeyMTZKFRCJZBSDGA-UHFFFAOYSA-N
XLogP15.67
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.07
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole (CID 58609308) is 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole is CCCCCCCCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)cc(-c4nnc(-c5ccccc5)o4)c3)ccc21.
What is the InChIKey of 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is MTZKFRCJZBSDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N4O/c1-3-5-7-9-11-20-32-57-49-26-18-16-24-45(49)47-37-40(28-30-51(47)57)42-34-43(36-44(35-42)54-56-55-53(59-54)39-22-14-13-15-23-39)41-29-31-52-48(38-41)46-25-17-19-27-50(46)58(52)33-21-12-10-8-6-4-2/h13-19,22-31,34-38H,3-12,20-21,32-33H2,1-2H3.
What are the key properties of 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole?
2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 777.07 g/mol, XLogP of 15.67, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(9-octylcarbazol-3-yl)phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 58609308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).