4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

C26H26N2O2S — CID 18522854

IUPAC4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1cccc2oc(-c3ccc(-c4nc5c(C(C)(C)C)cccc5o4)s3)nc12
InChIInChI=1S/C26H26N2O2S/c1-25(2,3)15-9-7-11-17-21(15)27-23(29-17)19-13-14-20(31-19)24-28-22-16(26(4,5)6)10-8-12-18(22)30-24/h7-14H,1-6H3
InChIKeyXFBISLQOZQFNDE-UHFFFAOYSA-N
MW430.57 g/mol
LogP7.96
Rot. Bonds2

About 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole (PubChem CID 18522854) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
PubChem CID18522854
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1cccc2oc(-c3ccc(-c4nc5c(C(C)(C)C)cccc5o4)s3)nc12
InChIInChI=1S/C26H26N2O2S/c1-25(2,3)15-9-7-11-17-21(15)27-23(29-17)19-13-14-20(31-19)24-28-22-16(26(4,5)6)10-8-12-18(22)30-24/h7-14H,1-6H3
InChIKeyXFBISLQOZQFNDE-UHFFFAOYSA-N
XLogP7.96
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole (CID 18522854) is 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole is CC(C)(C)c1cccc2oc(-c3ccc(-c4nc5c(C(C)(C)C)cccc5o4)s3)nc12.
What is the InChIKey of 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The InChIKey is XFBISLQOZQFNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-25(2,3)15-9-7-11-17-21(15)27-23(29-17)19-13-14-20(31-19)24-28-22-16(26(4,5)6)10-8-12-18(22)30-24/h7-14H,1-6H3.
What are the key properties of 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole has a molecular weight of 430.57 g/mol, XLogP of 7.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-(4-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 18522854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).