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

C31H19NOS — CID 67888381

IUPAC2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccccc2-c2cccc3c2sc2ccccc23)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C31H19NOS/c1-2-11-21(24-15-9-16-25-23-13-5-8-19-29(23)34-30(24)25)20(10-1)22-12-3-4-14-26(22)31-32-27-17-6-7-18-28(27)33-31/h1-19H
InChIKeyALYGUSDCSKDDCS-UHFFFAOYSA-N
MW453.57 g/mol
LogP9.20
Rot. Bonds3

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

2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 67888381) has the molecular formula C31H19NOS and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID67888381
Molecular FormulaC31H19NOS
Molecular Weight453.57 g/mol
Exact Mass453.12
IUPAC Name2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccccc2-c2cccc3c2sc2ccccc23)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C31H19NOS/c1-2-11-21(24-15-9-16-25-23-13-5-8-19-29(23)34-30(24)25)20(10-1)22-12-3-4-14-26(22)31-32-27-17-6-7-18-28(27)33-31/h1-19H
InChIKeyALYGUSDCSKDDCS-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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Related Compounds

2-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-1,3-benzoxazole
CID 67888376
2,5-bis(2-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
CID 70332107
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole
CID 164716297
9-(1,3-benzoxazol-2-yl)-N,N-diphenyldibenzothiophen-4-amine
CID 171754446
2-[9-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 146955128
2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356881
N-[4-[7-(1,3-benzoxazol-2-yl)naphtho[1,2-b][1]benzothiol-4-yl]phenyl]-N,4-diphenylaniline
CID 175613332
6-chloro-2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456524
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 148968243
6-chloro-2-dibenzothiophen-4-yl-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 167129328
2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-1-yl-1,3-benzoxazole
CID 67888436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole (CID 67888381) is 2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole is c1ccc(-c2ccccc2-c2cccc3c2sc2ccccc23)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is ALYGUSDCSKDDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NOS/c1-2-11-21(24-15-9-16-25-23-13-5-8-19-29(23)34-30(24)25)20(10-1)22-12-3-4-14-26(22)31-32-27-17-6-7-18-28(27)33-31/h1-19H.
What are the key properties of 2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
2-[2-(2-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-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 67888381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).