5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole

C36H30N2O2S — CID 2193687

IUPAC5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(c1ccccc1)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)c6ccccc6)ccc5o4)s3)nc2c1
InChIInChI=1S/C36H30N2O2S/c1-35(2,23-11-7-5-8-12-23)25-15-17-29-27(21-25)37-33(39-29)31-19-20-32(41-31)34-38-28-22-26(16-18-30(28)40-34)36(3,4)24-13-9-6-10-14-24/h5-22H,1-4H3
InChIKeyLMUHJAGEJKLICH-UHFFFAOYSA-N
MW554.72 g/mol
LogP10.02
Rot. Bonds6

About 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole

5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole (PubChem CID 2193687) has the molecular formula C36H30N2O2S and a molecular weight of 554.72 g/mol. Its IUPAC name is 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole
PubChem CID2193687
Molecular FormulaC36H30N2O2S
Molecular Weight554.72 g/mol
Exact Mass554.20
IUPAC Name5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(c1ccccc1)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)c6ccccc6)ccc5o4)s3)nc2c1
InChIInChI=1S/C36H30N2O2S/c1-35(2,23-11-7-5-8-12-23)25-15-17-29-27(21-25)37-33(39-29)31-19-20-32(41-31)34-38-28-22-26(16-18-30(28)40-34)36(3,4)24-13-9-6-10-14-24/h5-22H,1-4H3
InChIKeyLMUHJAGEJKLICH-UHFFFAOYSA-N
XLogP10.02
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole (CID 2193687) is 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole is CC(C)(c1ccccc1)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)c6ccccc6)ccc5o4)s3)nc2c1.
What is the InChIKey of 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole?
The InChIKey is LMUHJAGEJKLICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O2S/c1-35(2,23-11-7-5-8-12-23)25-15-17-29-27(21-25)37-33(39-29)31-19-20-32(41-31)34-38-28-22-26(16-18-30(28)40-34)36(3,4)24-13-9-6-10-14-24/h5-22H,1-4H3.
What are the key properties of 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole?
5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole has a molecular weight of 554.72 g/mol, XLogP of 10.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylpropan-2-yl)-2-[5-[5-(2-phenylpropan-2-yl)-1,3-benzoxazol-2-yl]thiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 2193687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).