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

C29H23NOS — CID 67888393

IUPAC2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
SMILESCCc1ccc2sc3c(-c4ccc(-c5nc6ccccc6o5)cc4)cc(CC)cc3c2c1
InChIInChI=1S/C29H23NOS/c1-3-18-9-14-27-23(15-18)24-17-19(4-2)16-22(28(24)32-27)20-10-12-21(13-11-20)29-30-25-7-5-6-8-26(25)31-29/h5-17H,3-4H2,1-2H3
InChIKeyFDUQKENIKBTQBA-UHFFFAOYSA-N
MW433.58 g/mol
LogP8.65
Rot. Bonds4

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

2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 67888393) has the molecular formula C29H23NOS and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
PubChem CID67888393
Molecular FormulaC29H23NOS
Molecular Weight433.58 g/mol
Exact Mass433.15
IUPAC Name2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
SMILESCCc1ccc2sc3c(-c4ccc(-c5nc6ccccc6o5)cc4)cc(CC)cc3c2c1
InChIInChI=1S/C29H23NOS/c1-3-18-9-14-27-23(15-18)24-17-19(4-2)16-22(28(24)32-27)20-10-12-21(13-11-20)29-30-25-7-5-6-8-26(25)31-29/h5-17H,3-4H2,1-2H3
InChIKeyFDUQKENIKBTQBA-UHFFFAOYSA-N
XLogP8.65
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 58.65
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-diphenyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole
CID 67608627
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 59228567
4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658114
2-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-1,3-benzoxazole
CID 67888376
2-[4-[2,8-bis(2-methylpropyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332057
N-[4-[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-4-(2-methylpropyl)phenyl]phenyl]-4-ethyl-N-(4-ethylphenyl)aniline
CID 91340095
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
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-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
CID 67888381
2-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 167017597

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole (CID 67888393) is 2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole is CCc1ccc2sc3c(-c4ccc(-c5nc6ccccc6o5)cc4)cc(CC)cc3c2c1.
What is the InChIKey of 2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is FDUQKENIKBTQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NOS/c1-3-18-9-14-27-23(15-18)24-17-19(4-2)16-22(28(24)32-27)20-10-12-21(13-11-20)29-30-25-7-5-6-8-26(25)31-29/h5-17H,3-4H2,1-2H3.
What are the key properties of 2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole?
2-[4-(2,8-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 433.58 g/mol, XLogP of 8.65, 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-diethyldibenzothiophen-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 67888393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).