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

C38H39Cl2N3O2 — CID 135981504

IUPAC4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESCC(C)(C)c1cc(-c2noc(-c3c(Cl)cccc3Cl)n2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C38H39Cl2N3O2/c1-36(2,3)21-13-15-29-24(17-21)25-18-22(37(4,5)6)14-16-30(25)43(29)31-20-23(38(7,8)9)19-26(33(31)44)34-41-35(45-42-34)32-27(39)11-10-12-28(32)40/h10-20,44H,1-9H3
InChIKeySHPVXJVIUBGTKG-UHFFFAOYSA-N
MW640.66 g/mol
LogP11.41
Rot. Bonds3

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

4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol (PubChem CID 135981504) has the molecular formula C38H39Cl2N3O2 and a molecular weight of 640.66 g/mol. Its IUPAC name is 4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
PubChem CID135981504
Molecular FormulaC38H39Cl2N3O2
Molecular Weight640.66 g/mol
Exact Mass639.24
IUPAC Name4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
SMILESCC(C)(C)c1cc(-c2noc(-c3c(Cl)cccc3Cl)n2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C38H39Cl2N3O2/c1-36(2,3)21-13-15-29-24(17-21)25-18-22(37(4,5)6)14-16-30(25)43(29)31-20-23(38(7,8)9)19-26(33(31)44)34-41-35(45-42-34)32-27(39)11-10-12-28(32)40/h10-20,44H,1-9H3
InChIKeySHPVXJVIUBGTKG-UHFFFAOYSA-N
XLogP11.41
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,6-bis(2-propan-2-ylphenyl)carbazol-9-yl]-4-tert-butyl-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 135981482
4-tert-butyl-2-carbazol-9-yl-6-[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136609110
2-(3-tert-butyl-5-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152766075
2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763529
2-(3-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763536
carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)
CID 175172911
2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol
CID 152763535
4-chloro-2-[5-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-naphthalen-1-ylphenol
CID 135981478
5-[4-(3-tert-butylcarbazol-9-yl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 59499402
carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
CID 58516577
3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butylcarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 170672621
3,6-ditert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]carbazole
CID 140903241

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol?
The IUPAC name of 4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol (CID 135981504) is 4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol is CC(C)(C)c1cc(-c2noc(-c3c(Cl)cccc3Cl)n2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol?
The InChIKey is SHPVXJVIUBGTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N3O2/c1-36(2,3)21-13-15-29-24(17-21)25-18-22(37(4,5)6)14-16-30(25)43(29)31-20-23(38(7,8)9)19-26(33(31)44)34-41-35(45-42-34)32-27(39)11-10-12-28(32)40/h10-20,44H,1-9H3.
What are the key properties of 4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol?
4-tert-butyl-2-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol has a molecular weight of 640.66 g/mol, XLogP of 11.41, 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-(3,6-ditert-butylcarbazol-9-yl)-6-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenol is sourced from PubChem (CID 135981504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).