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

C50H48N4O — CID 91287295

IUPAC2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)CC(C)CCCCCCc1cccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)o2)c1
InChIInChI=1S/C50H48N4O/c1-34(2)29-35(3)17-6-4-5-7-18-36-19-16-20-37(30-36)49-51-52-50(55-49)38-31-39(53-45-25-12-8-21-41(45)42-22-9-13-26-46(42)53)33-40(32-38)54-47-27-14-10-23-43(47)44-24-11-15-28-48(44)54/h8-16,19-28,30-35H,4-7,17-18,29H2,1-3H3
InChIKeyXBOMGHZCUAPMGR-UHFFFAOYSA-N
MW720.96 g/mol
LogP13.77
Rot. Bonds13

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

2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole (PubChem CID 91287295) has the molecular formula C50H48N4O and a molecular weight of 720.96 g/mol. Its IUPAC name is 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole
PubChem CID91287295
Molecular FormulaC50H48N4O
Molecular Weight720.96 g/mol
Exact Mass720.38
IUPAC Name2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)CC(C)CCCCCCc1cccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)o2)c1
InChIInChI=1S/C50H48N4O/c1-34(2)29-35(3)17-6-4-5-7-18-36-19-16-20-37(30-36)49-51-52-50(55-49)38-31-39(53-45-25-12-8-21-41(45)42-22-9-13-26-46(42)53)33-40(32-38)54-47-27-14-10-23-43(47)44-24-11-15-28-48(44)54/h8-16,19-28,30-35H,4-7,17-18,29H2,1-3H3
InChIKeyXBOMGHZCUAPMGR-UHFFFAOYSA-N
XLogP13.77
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 513.77
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-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole (CID 91287295) is 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole is CC(C)CC(C)CCCCCCc1cccc(-c2nnc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)o2)c1.
What is the InChIKey of 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is XBOMGHZCUAPMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N4O/c1-34(2)29-35(3)17-6-4-5-7-18-36-19-16-20-37(30-36)49-51-52-50(55-49)38-31-39(53-45-25-12-8-21-41(45)42-22-9-13-26-46(42)53)33-40(32-38)54-47-27-14-10-23-43(47)44-24-11-15-28-48(44)54/h8-16,19-28,30-35H,4-7,17-18,29H2,1-3H3.
What are the key properties of 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole?
2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 720.96 g/mol, XLogP of 13.77, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(carbazol-9-yl)phenyl]-5-[3-(7,9-dimethyldecyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 91287295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).