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

C41H25NOS — CID 67888444

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole
SMILESc1ccc2c(-c3ccc(-c4cccc5nc(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)oc45)cc3)cccc2c1
InChIInChI=1S/C41H25NOS/c1-2-10-31-26(8-1)9-5-12-32(31)27-18-20-28(21-19-27)33-13-7-16-37-39(33)43-41(42-37)30-24-22-29(23-25-30)34-14-6-15-36-35-11-3-4-17-38(35)44-40(34)36/h1-25H
InChIKeyVWFOGTWQYRGKSS-UHFFFAOYSA-N
MW579.72 g/mol
LogP12.02
Rot. Bonds4

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

2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole (PubChem CID 67888444) has the molecular formula C41H25NOS and a molecular weight of 579.72 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole
PubChem CID67888444
Molecular FormulaC41H25NOS
Molecular Weight579.72 g/mol
Exact Mass579.17
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole
SMILESc1ccc2c(-c3ccc(-c4cccc5nc(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)oc45)cc3)cccc2c1
InChIInChI=1S/C41H25NOS/c1-2-10-31-26(8-1)9-5-12-32(31)27-18-20-28(21-19-27)33-13-7-16-37-39(33)43-41(42-37)30-24-22-29(23-25-30)34-14-6-15-36-35-11-3-4-17-38(35)44-40(34)36/h1-25H
InChIKeyVWFOGTWQYRGKSS-UHFFFAOYSA-N
XLogP12.02
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 512.02
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-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole (CID 67888444) is 2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole is c1ccc2c(-c3ccc(-c4cccc5nc(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)oc45)cc3)cccc2c1.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole?
The InChIKey is VWFOGTWQYRGKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25NOS/c1-2-10-31-26(8-1)9-5-12-32(31)27-18-20-28(21-19-27)33-13-7-16-37-39(33)43-41(42-37)30-24-22-29(23-25-30)34-14-6-15-36-35-11-3-4-17-38(35)44-40(34)36/h1-25H.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole?
2-(4-dibenzothiophen-4-ylphenyl)-7-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole has a molecular weight of 579.72 g/mol, XLogP of 12.02, 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-(4-naphthalen-1-ylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 67888444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).