2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole

C27H19NOS — CID 67888383

IUPAC2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc2sc3c(-c4ccc(-c5nc6ccccc6o5)cc4)cc(C)cc3c2c1
InChIInChI=1S/C27H19NOS/c1-16-7-12-25-21(13-16)22-15-17(2)14-20(26(22)30-25)18-8-10-19(11-9-18)27-28-23-5-3-4-6-24(23)29-27/h3-15H,1-2H3
InChIKeyHNRRJQIUFJULIX-UHFFFAOYSA-N
MW405.52 g/mol
LogP8.15
Rot. Bonds2

About 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole

2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 67888383) has the molecular formula C27H19NOS and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
PubChem CID67888383
Molecular FormulaC27H19NOS
Molecular Weight405.52 g/mol
Exact Mass405.12
IUPAC Name2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc2sc3c(-c4ccc(-c5nc6ccccc6o5)cc4)cc(C)cc3c2c1
InChIInChI=1S/C27H19NOS/c1-16-7-12-25-21(13-16)22-15-17(2)14-20(26(22)30-25)18-8-10-19(11-9-18)27-28-23-5-3-4-6-24(23)29-27/h3-15H,1-2H3
InChIKeyHNRRJQIUFJULIX-UHFFFAOYSA-N
XLogP8.15
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67608627
2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67888393
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-(4-dibenzothiophen-4-ylphenyl)-7-(4-methylphenyl)-1,3-benzoxazole
CID 67888447
2-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-1,3-benzoxazole
CID 67888376
10-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858400
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole;methanamine;6-methyl-2-phenyl-1,3-benzoxazole;2-(4-methylphenyl)-6-phenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 162036197
2-[3-[6-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357091
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356881
3-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58068786

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole (CID 67888383) is 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole is Cc1ccc2sc3c(-c4ccc(-c5nc6ccccc6o5)cc4)cc(C)cc3c2c1.
What is the InChIKey of 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is HNRRJQIUFJULIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NOS/c1-16-7-12-25-21(13-16)22-15-17(2)14-20(26(22)30-25)18-8-10-19(11-9-18)27-28-23-5-3-4-6-24(23)29-27/h3-15H,1-2H3.
What are the key properties of 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 405.52 g/mol, XLogP of 8.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 67888383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).