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

C31H19NOS — CID 67888375

IUPAC2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C31H19NOS/c1-2-9-23(25-11-7-12-26-24-10-3-6-15-29(24)34-30(25)26)22(8-1)20-16-18-21(19-17-20)31-32-27-13-4-5-14-28(27)33-31/h1-19H
InChIKeyBPUFKILXYSASLW-UHFFFAOYSA-N
MW453.57 g/mol
LogP9.20
Rot. Bonds3

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

2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 67888375) has the molecular formula C31H19NOS and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID67888375
Molecular FormulaC31H19NOS
Molecular Weight453.57 g/mol
Exact Mass453.12
IUPAC Name2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C31H19NOS/c1-2-9-23(25-11-7-12-26-24-10-3-6-15-29(24)34-30(25)26)22(8-1)20-16-18-21(19-17-20)31-32-27-13-4-5-14-28(27)33-31/h1-19H
InChIKeyBPUFKILXYSASLW-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

5-(Ethylsulfonyl)-2-(2-naphthalenyl)benzoxazole
CID 25109292
Fluorescent brightener 184
CID 292429
Fluorescent brightener 367
CID 78769
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)thiophene-2-carboxamide
CID 1282086
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-thienyl)acetamide
CID 839576
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-thienyl)acetamide
CID 1026560
2-(1,3-Benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-one
CID 5735148
(Z)-2-(1,3-benzoxazol-2-yl)-3-(3-methylthiophen-2-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 7231881
(2Z)-2-benzoxazol-2-yl-1-[4-(methylethoxy)phenyl]-3-(2-thienyl)prop-2-en-1-one
CID 7345167
N-{2-methyl-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}thiophene-2-carboxamide
CID 15987519

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole (CID 67888375) is 2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole is c1ccc(-c2cccc3c2sc2ccccc23)c(-c2ccc(-c3nc4ccccc4o3)cc2)c1.
What is the InChIKey of 2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is BPUFKILXYSASLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NOS/c1-2-9-23(25-11-7-12-26-24-10-3-6-15-29(24)34-30(25)26)22(8-1)20-16-18-21(19-17-20)31-32-27-13-4-5-14-28(27)33-31/h1-19H.
What are the key properties of 2-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole?
2-[4-(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-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 67888375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).