2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole

C31H19NOS — CID 67888373

IUPAC2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc2c1
InChIInChI=1S/C31H19NOS/c1-4-11-29-25(6-1)26-8-5-7-24(30(26)34-29)22-16-12-20(13-17-22)21-14-18-23(19-15-21)31-32-27-9-2-3-10-28(27)33-31/h1-19H
InChIKeyDEBOMOMKVSIZCC-UHFFFAOYSA-N
MW453.57 g/mol
LogP9.20
Rot. Bonds3

About 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 67888373) has the molecular formula C31H19NOS and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID67888373
Molecular FormulaC31H19NOS
Molecular Weight453.57 g/mol
Exact Mass453.12
IUPAC Name2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc2c1
InChIInChI=1S/C31H19NOS/c1-4-11-29-25(6-1)26-8-5-7-24(30(26)34-29)22-16-12-20(13-17-22)21-14-18-23(19-15-21)31-32-27-9-2-3-10-28(27)33-31/h1-19H
InChIKeyDEBOMOMKVSIZCC-UHFFFAOYSA-N
XLogP9.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole (CID 67888373) is 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is DEBOMOMKVSIZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NOS/c1-4-11-29-25(6-1)26-8-5-7-24(30(26)34-29)22-16-12-20(13-17-22)21-14-18-23(19-15-21)31-32-27-9-2-3-10-28(27)33-31/h1-19H.
What are the key properties of 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 453.57 g/mol, XLogP of 9.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 67888373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).