4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole

C29H17NO2S — CID 156552839

IUPAC4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole
SMILESc1ccc(-c2ccc3c(oc4ccccc43)c2-c2sc(-c3cocn3)c3ccccc23)cc1
InChIInChI=1S/C29H17NO2S/c1-2-8-18(9-3-1)19-14-15-21-20-10-6-7-13-25(20)32-27(21)26(19)29-23-12-5-4-11-22(23)28(33-29)24-16-31-17-30-24/h1-17H
InChIKeyHEUKVWPDHKYPBV-UHFFFAOYSA-N
MW443.53 g/mol
LogP8.79
Rot. Bonds3

About 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole

4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole (PubChem CID 156552839) has the molecular formula C29H17NO2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole
PubChem CID156552839
Molecular FormulaC29H17NO2S
Molecular Weight443.53 g/mol
Exact Mass443.10
IUPAC Name4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole
SMILESc1ccc(-c2ccc3c(oc4ccccc43)c2-c2sc(-c3cocn3)c3ccccc23)cc1
InChIInChI=1S/C29H17NO2S/c1-2-8-18(9-3-1)19-14-15-21-20-10-6-7-13-25(20)32-27(21)26(19)29-23-12-5-4-11-22(23)28(33-29)24-16-31-17-30-24/h1-17H
InChIKeyHEUKVWPDHKYPBV-UHFFFAOYSA-N
XLogP8.79
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole?
The IUPAC name of 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole (CID 156552839) is 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole.
What is the SMILES notation for 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole?
The canonical SMILES for 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole is c1ccc(-c2ccc3c(oc4ccccc43)c2-c2sc(-c3cocn3)c3ccccc23)cc1.
What is the InChIKey of 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole?
The InChIKey is HEUKVWPDHKYPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NO2S/c1-2-8-18(9-3-1)19-14-15-21-20-10-6-7-13-25(20)32-27(21)26(19)29-23-12-5-4-11-22(23)28(33-29)24-16-31-17-30-24/h1-17H.
What are the key properties of 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole?
4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole has a molecular weight of 443.53 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-phenyldibenzofuran-4-yl)-2-benzothiophen-1-yl]-1,3-oxazole is sourced from PubChem (CID 156552839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).