2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

C52H45N3O2 — CID 21042270

IUPAC2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc3-c3ccccc3)o2)cc1
InChIInChI=1S/C52H45N3O2/c1-2-3-4-5-6-16-33-56-44-28-23-39(24-29-44)51-53-54-52(57-51)48-36-41(25-30-45(48)38-19-12-8-13-20-38)42-27-32-50-47(35-42)46-34-40(37-17-10-7-11-18-37)26-31-49(46)55(50)43-21-14-9-15-22-43/h7-15,17-32,34-36H,2-6,16,33H2,1H3
InChIKeyWZOUPIJNZGKKSQ-UHFFFAOYSA-N
MW743.95 g/mol
LogP14.24
Rot. Bonds14

About 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole

2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (PubChem CID 21042270) has the molecular formula C52H45N3O2 and a molecular weight of 743.95 g/mol. Its IUPAC name is 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
PubChem CID21042270
Molecular FormulaC52H45N3O2
Molecular Weight743.95 g/mol
Exact Mass743.35
IUPAC Name2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc3-c3ccccc3)o2)cc1
InChIInChI=1S/C52H45N3O2/c1-2-3-4-5-6-16-33-56-44-28-23-39(24-29-44)51-53-54-52(57-51)48-36-41(25-30-45(48)38-19-12-8-13-20-38)42-27-32-50-47(35-42)46-34-40(37-17-10-7-11-18-37)26-31-49(46)55(50)43-21-14-9-15-22-43/h7-15,17-32,34-36H,2-6,16,33H2,1H3
InChIKeyWZOUPIJNZGKKSQ-UHFFFAOYSA-N
XLogP14.24
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.95
LogP ≤ 514.24
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-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole (CID 21042270) is 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is CCCCCCCCOc1ccc(-c2nnc(-c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4ccccc4)ccc3-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is WZOUPIJNZGKKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N3O2/c1-2-3-4-5-6-16-33-56-44-28-23-39(24-29-44)51-53-54-52(57-51)48-36-41(25-30-45(48)38-19-12-8-13-20-38)42-27-32-50-47(35-42)46-34-40(37-17-10-7-11-18-37)26-31-49(46)55(50)43-21-14-9-15-22-43/h7-15,17-32,34-36H,2-6,16,33H2,1H3.
What are the key properties of 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole?
2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 743.95 g/mol, XLogP of 14.24, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6,9-diphenylcarbazol-3-yl)-2-phenylphenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 21042270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).