3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol

C28H18N2O3S — CID 135841603

IUPAC3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol
SMILESCc1ccc2nc(-c3cc4sc5c(-c6nc7ccc(C)cc7o6)cccc5c4cc3O)oc2c1
InChIInChI=1S/C28H18N2O3S/c1-14-6-8-20-23(10-14)32-27(29-20)17-5-3-4-16-18-12-22(31)19(13-25(18)34-26(16)17)28-30-21-9-7-15(2)11-24(21)33-28/h3-13,31H,1-2H3
InChIKeyKIFSHCDJUUNZGW-UHFFFAOYSA-N
MW462.53 g/mol
LogP7.99
Rot. Bonds2

About 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol

3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol (PubChem CID 135841603) has the molecular formula C28H18N2O3S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol.

Molecular Properties

Compound Name3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol
PubChem CID135841603
Molecular FormulaC28H18N2O3S
Molecular Weight462.53 g/mol
Exact Mass462.10
IUPAC Name3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol
SMILESCc1ccc2nc(-c3cc4sc5c(-c6nc7ccc(C)cc7o6)cccc5c4cc3O)oc2c1
InChIInChI=1S/C28H18N2O3S/c1-14-6-8-20-23(10-14)32-27(29-20)17-5-3-4-16-18-12-22(31)19(13-25(18)34-26(16)17)28-30-21-9-7-15(2)11-24(21)33-28/h3-13,31H,1-2H3
InChIKeyKIFSHCDJUUNZGW-UHFFFAOYSA-N
XLogP7.99
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-hydroxy-7-methylnaphthalen-1-yl)-1,3-benzoxazol-6-ol
CID 135508382
6-chloro-2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456524
2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
CID 67888381
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67888383
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
4-amino-2-methyl-6-(6-methyl-1,3-benzoxazol-2-yl)phenol
CID 2978413
2-[6-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-6-phenyl-1,3-benzoxazole
CID 155357200
3,6-bis(1,3-benzoxazol-2-yl)dibenzofuran-2-ol
CID 135841605
6-chloro-2-dibenzothiophen-4-yl-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 167129328
2-[9-[4-(7-methyl-9-phenylcarbazol-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 154970728
2-(4-dibenzothiophen-4-ylphenyl)-7-(4-methylphenyl)-1,3-benzoxazole
CID 67888447

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol?
The IUPAC name of 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol (CID 135841603) is 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol.
What is the SMILES notation for 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol?
The canonical SMILES for 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol is Cc1ccc2nc(-c3cc4sc5c(-c6nc7ccc(C)cc7o6)cccc5c4cc3O)oc2c1.
What is the InChIKey of 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol?
The InChIKey is KIFSHCDJUUNZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O3S/c1-14-6-8-20-23(10-14)32-27(29-20)17-5-3-4-16-18-12-22(31)19(13-25(18)34-26(16)17)28-30-21-9-7-15(2)11-24(21)33-28/h3-13,31H,1-2H3.
What are the key properties of 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol?
3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol has a molecular weight of 462.53 g/mol, XLogP of 7.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol is sourced from PubChem (CID 135841603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).