6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole

C35H28N2O — CID 59228139

IUPAC6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)oc2c1
InChIInChI=1S/C35H28N2O/c1-35(2,3)26-18-21-30-33(22-26)38-34(36-30)25-14-12-23(13-15-25)24-16-19-27(20-17-24)37-31-10-6-4-8-28(31)29-9-5-7-11-32(29)37/h4-22H,1-3H3
InChIKeyZIKJVMPHGRWUCG-UHFFFAOYSA-N
MW492.62 g/mol
LogP9.56
Rot. Bonds3

About 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole

6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 59228139) has the molecular formula C35H28N2O and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID59228139
Molecular FormulaC35H28N2O
Molecular Weight492.62 g/mol
Exact Mass492.22
IUPAC Name6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)oc2c1
InChIInChI=1S/C35H28N2O/c1-35(2,3)26-18-21-30-33(22-26)38-34(36-30)25-14-12-23(13-15-25)24-16-19-27(20-17-24)37-31-10-6-4-8-28(31)29-9-5-7-11-32(29)37/h4-22H,1-3H3
InChIKeyZIKJVMPHGRWUCG-UHFFFAOYSA-N
XLogP9.56
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole (CID 59228139) is 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole is CC(C)(C)c1ccc2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)oc2c1.
What is the InChIKey of 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is ZIKJVMPHGRWUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O/c1-35(2,3)26-18-21-30-33(22-26)38-34(36-30)25-14-12-23(13-15-25)24-16-19-27(20-17-24)37-31-10-6-4-8-28(31)29-9-5-7-11-32(29)37/h4-22H,1-3H3.
What are the key properties of 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole?
6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 492.62 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59228139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).