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

C37H23NOS — CID 67608627

IUPAC2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc3sc4c(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C37H23NOS/c1-3-9-24(10-4-1)28-19-20-35-31(21-28)32-23-29(25-11-5-2-6-12-25)22-30(36(32)40-35)26-15-17-27(18-16-26)37-38-33-13-7-8-14-34(33)39-37/h1-23H
InChIKeyMKWINTJKKCZOHR-UHFFFAOYSA-N
MW529.66 g/mol
LogP10.86
Rot. Bonds4

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

2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 67608627) has the molecular formula C37H23NOS and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
PubChem CID67608627
Molecular FormulaC37H23NOS
Molecular Weight529.66 g/mol
Exact Mass529.15
IUPAC Name2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc3sc4c(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C37H23NOS/c1-3-9-24(10-4-1)28-19-20-35-31(21-28)32-23-29(25-11-5-2-6-12-25)22-30(36(32)40-35)26-15-17-27(18-16-26)37-38-33-13-7-8-14-34(33)39-37/h1-23H
InChIKeyMKWINTJKKCZOHR-UHFFFAOYSA-N
XLogP10.86
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67888383
2-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332064
2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67888393
2-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332069
4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
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
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
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-[4-[2,8-bis(4-tert-butylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332081
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
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(2,8-diphenyldibenzothiophen-4-yl)-9H-carbazole
CID 66799481

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole (CID 67608627) is 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2ccc3sc4c(-c5ccc(-c6nc7ccccc7o6)cc5)cc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is MKWINTJKKCZOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23NOS/c1-3-9-24(10-4-1)28-19-20-35-31(21-28)32-23-29(25-11-5-2-6-12-25)22-30(36(32)40-35)26-15-17-27(18-16-26)37-38-33-13-7-8-14-34(33)39-37/h1-23H.
What are the key properties of 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 529.66 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 67608627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).