4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol

C30H23Cl2N3O2 — CID 136609110

IUPAC4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(-c3c(Cl)cccc3Cl)no2)c(O)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C30H23Cl2N3O2/c1-30(2,3)17-15-20(29-33-28(34-37-29)26-21(31)11-8-12-22(26)32)27(36)25(16-17)35-23-13-6-4-9-18(23)19-10-5-7-14-24(19)35/h4-16,36H,1-3H3
InChIKeyXSJUAKFJEJIFOG-UHFFFAOYSA-N
MW528.44 g/mol
LogP8.81
Rot. Bonds3

About 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol

4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136609110) has the molecular formula C30H23Cl2N3O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136609110
Molecular FormulaC30H23Cl2N3O2
Molecular Weight528.44 g/mol
Exact Mass527.12
IUPAC Name4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCC(C)(C)c1cc(-c2nc(-c3c(Cl)cccc3Cl)no2)c(O)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C30H23Cl2N3O2/c1-30(2,3)17-15-20(29-33-28(34-37-29)26-21(31)11-8-12-22(26)32)27(36)25(16-17)35-23-13-6-4-9-18(23)19-10-5-7-14-24(19)35/h4-16,36H,1-3H3
InChIKeyXSJUAKFJEJIFOG-UHFFFAOYSA-N
XLogP8.81
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136609110) is 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol is CC(C)(C)c1cc(-c2nc(-c3c(Cl)cccc3Cl)no2)c(O)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is XSJUAKFJEJIFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2/c1-30(2,3)17-15-20(29-33-28(34-37-29)26-21(31)11-8-12-22(26)32)27(36)25(16-17)35-23-13-6-4-9-18(23)19-10-5-7-14-24(19)35/h4-16,36H,1-3H3.
What are the key properties of 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol?
4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 528.44 g/mol, XLogP of 8.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136609110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).