2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole

C37H23NOS — CID 67888440

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole
SMILESc1ccc(-c2ccccc2-c2cccc3nc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)oc23)cc1
InChIInChI=1S/C37H23NOS/c1-2-10-24(11-3-1)27-12-4-5-13-29(27)31-16-9-18-33-35(31)39-37(38-33)26-22-20-25(21-23-26)28-15-8-17-32-30-14-6-7-19-34(30)40-36(28)32/h1-23H
InChIKeyLRAXXKMCRYMSEQ-UHFFFAOYSA-N
MW529.66 g/mol
LogP10.86
Rot. Bonds4

About 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole

2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole (PubChem CID 67888440) has the molecular formula C37H23NOS and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole
PubChem CID67888440
Molecular FormulaC37H23NOS
Molecular Weight529.66 g/mol
Exact Mass529.15
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole
SMILESc1ccc(-c2ccccc2-c2cccc3nc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)oc23)cc1
InChIInChI=1S/C37H23NOS/c1-2-10-24(11-3-1)27-12-4-5-13-29(27)31-16-9-18-33-35(31)39-37(38-33)26-22-20-25(21-23-26)28-15-8-17-32-30-14-6-7-19-34(30)40-36(28)32/h1-23H
InChIKeyLRAXXKMCRYMSEQ-UHFFFAOYSA-N
XLogP10.86
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole (CID 67888440) is 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole is c1ccc(-c2ccccc2-c2cccc3nc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)oc23)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole?
The InChIKey is LRAXXKMCRYMSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23NOS/c1-2-10-24(11-3-1)27-12-4-5-13-29(27)31-16-9-18-33-35(31)39-37(38-33)26-22-20-25(21-23-26)28-15-8-17-32-30-14-6-7-19-34(30)40-36(28)32/h1-23H.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole?
2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole has a molecular weight of 529.66 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-7-(2-phenylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 67888440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).