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

C35H21NOS — CID 67888439

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole
SMILESc1ccc2cc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)ccc2c1
InChIInChI=1S/C35H21NOS/c1-2-8-25-21-26(20-15-22(25)7-1)27-10-6-13-31-33(27)37-35(36-31)24-18-16-23(17-19-24)28-11-5-12-30-29-9-3-4-14-32(29)38-34(28)30/h1-21H
InChIKeyGXNORIPFDBHTLG-UHFFFAOYSA-N
MW503.63 g/mol
LogP10.35
Rot. Bonds3

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

2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole (PubChem CID 67888439) has the molecular formula C35H21NOS and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole
PubChem CID67888439
Molecular FormulaC35H21NOS
Molecular Weight503.63 g/mol
Exact Mass503.13
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole
SMILESc1ccc2cc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)ccc2c1
InChIInChI=1S/C35H21NOS/c1-2-8-25-21-26(20-15-22(25)7-1)27-10-6-13-31-33(27)37-35(36-31)24-18-16-23(17-19-24)28-11-5-12-30-29-9-3-4-14-32(29)38-34(28)30/h1-21H
InChIKeyGXNORIPFDBHTLG-UHFFFAOYSA-N
XLogP10.35
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 510.35
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-naphthalen-2-yl-1,3-benzoxazole?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole (CID 67888439) is 2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole is c1ccc2cc(-c3cccc4nc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)oc34)ccc2c1.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole?
The InChIKey is GXNORIPFDBHTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NOS/c1-2-8-25-21-26(20-15-22(25)7-1)27-10-6-13-31-33(27)37-35(36-31)24-18-16-23(17-19-24)28-11-5-12-30-29-9-3-4-14-32(29)38-34(28)30/h1-21H.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole?
2-(4-dibenzothiophen-4-ylphenyl)-7-naphthalen-2-yl-1,3-benzoxazole has a molecular weight of 503.63 g/mol, XLogP of 10.35, 3 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-naphthalen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 67888439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).