2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole

C29H17NOS — CID 67888380

IUPAC2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)nc2c1
InChIInChI=1S/C29H17NOS/c1-2-9-19-18(8-1)20(16-17-24(19)29-30-25-13-4-5-14-26(25)31-29)22-11-7-12-23-21-10-3-6-15-27(21)32-28(22)23/h1-17H
InChIKeyIYQCKVMPBGQMFB-UHFFFAOYSA-N
MW427.53 g/mol
LogP8.68
Rot. Bonds2

About 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole

2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole (PubChem CID 67888380) has the molecular formula C29H17NOS and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole
PubChem CID67888380
Molecular FormulaC29H17NOS
Molecular Weight427.53 g/mol
Exact Mass427.10
IUPAC Name2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)nc2c1
InChIInChI=1S/C29H17NOS/c1-2-9-19-18(8-1)20(16-17-24(19)29-30-25-13-4-5-14-26(25)31-29)22-11-7-12-23-21-10-3-6-15-27(21)32-28(22)23/h1-17H
InChIKeyIYQCKVMPBGQMFB-UHFFFAOYSA-N
XLogP8.68
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 58.68
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-ylnaphthalen-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole (CID 67888380) is 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4cccc5c4sc4ccccc45)c4ccccc34)nc2c1.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole?
The InChIKey is IYQCKVMPBGQMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NOS/c1-2-9-19-18(8-1)20(16-17-24(19)29-30-25-13-4-5-14-26(25)31-29)22-11-7-12-23-21-10-3-6-15-27(21)32-28(22)23/h1-17H.
What are the key properties of 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole?
2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole has a molecular weight of 427.53 g/mol, XLogP of 8.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 67888380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).