2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane

C96H96N8O4S4 — CID 157470766

IUPAC2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2nc3cc4nc(-c5ccccc5)oc4cc3o2)cc1.c1ccc(-c2nc3cc4nc(-c5ccccc5)sc4cc3s2)cc1.c1ccc(-c2nc3cc4oc(-c5ccccc5)nc4cc3o2)cc1.c1ccc(-c2nc3cc4sc(-c5ccccc5)nc4cc3s2)cc1
InChIInChI=1S/2C20H12N2O2.2C20H12N2S2.8C2H6/c1-3-7-13(8-4-1)19-21-15-11-18-16(12-17(15)23-19)22-20(24-18)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-16-18(12-17(15)23-19)24-20(22-16)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-18-16(12-17(15)23-19)22-20(24-18)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-16-18(12-17(15)23-19)24-20(22-16)14-9-5-2-6-10-14;8*1-2/h4*1-12H;8*1-2H3
InChIKeyBUZUWHVYMGDRNN-UHFFFAOYSA-N
MW1554.14 g/mol
LogP31.30
Rot. Bonds8

About 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane

2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane (PubChem CID 157470766) has the molecular formula C96H96N8O4S4 and a molecular weight of 1554.14 g/mol. Its IUPAC name is 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane.

Molecular Properties

Compound Name2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane
PubChem CID157470766
Molecular FormulaC96H96N8O4S4
Molecular Weight1554.14 g/mol
Exact Mass1552.64
IUPAC Name2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2nc3cc4nc(-c5ccccc5)oc4cc3o2)cc1.c1ccc(-c2nc3cc4nc(-c5ccccc5)sc4cc3s2)cc1.c1ccc(-c2nc3cc4oc(-c5ccccc5)nc4cc3o2)cc1.c1ccc(-c2nc3cc4sc(-c5ccccc5)nc4cc3s2)cc1
InChIInChI=1S/2C20H12N2O2.2C20H12N2S2.8C2H6/c1-3-7-13(8-4-1)19-21-15-11-18-16(12-17(15)23-19)22-20(24-18)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-16-18(12-17(15)23-19)24-20(22-16)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-18-16(12-17(15)23-19)22-20(24-18)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-16-18(12-17(15)23-19)24-20(22-16)14-9-5-2-6-10-14;8*1-2/h4*1-12H;8*1-2H3
InChIKeyBUZUWHVYMGDRNN-UHFFFAOYSA-N
XLogP31.30
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.14
LogP ≤ 531.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane?
The IUPAC name of 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane (CID 157470766) is 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane.
What is the SMILES notation for 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane?
The canonical SMILES for 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane is CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2nc3cc4nc(-c5ccccc5)oc4cc3o2)cc1.c1ccc(-c2nc3cc4nc(-c5ccccc5)sc4cc3s2)cc1.c1ccc(-c2nc3cc4oc(-c5ccccc5)nc4cc3o2)cc1.c1ccc(-c2nc3cc4sc(-c5ccccc5)nc4cc3s2)cc1.
What is the InChIKey of 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane?
The InChIKey is BUZUWHVYMGDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12N2O2.2C20H12N2S2.8C2H6/c1-3-7-13(8-4-1)19-21-15-11-18-16(12-17(15)23-19)22-20(24-18)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-16-18(12-17(15)23-19)24-20(22-16)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-18-16(12-17(15)23-19)22-20(24-18)14-9-5-2-6-10-14;1-3-7-13(8-4-1)19-21-15-11-16-18(12-17(15)23-19)24-20(22-16)14-9-5-2-6-10-14;8*1-2/h4*1-12H;8*1-2H3.
What are the key properties of 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane?
2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane has a molecular weight of 1554.14 g/mol, XLogP of 31.30, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole;2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole;2,6-diphenyl-[1,3]thiazolo[4,5-f][1,3]benzothiazole;2,6-diphenyl-[1,3]thiazolo[5,4-f][1,3]benzothiazole;ethane is sourced from PubChem (CID 157470766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).