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

C36H34N2O2 — CID 6436902

IUPAC5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6cc(C(C)(C)C)ccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C36H34N2O2/c1-35(2,3)27-17-19-31-29(21-27)37-33(39-31)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)34-38-30-22-28(36(4,5)6)18-20-32(30)40-34/h7-22H,1-6H3/b8-7+
InChIKeyPSVDQOKAQPGOLT-BQYQJAHWSA-N
MW526.68 g/mol
LogP10.07
Rot. Bonds4

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

5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (PubChem CID 6436902) has the molecular formula C36H34N2O2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
PubChem CID6436902
Molecular FormulaC36H34N2O2
Molecular Weight526.68 g/mol
Exact Mass526.26
IUPAC Name5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6cc(C(C)(C)C)ccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C36H34N2O2/c1-35(2,3)27-17-19-31-29(21-27)37-33(39-31)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)34-38-30-22-28(36(4,5)6)18-20-32(30)40-34/h7-22H,1-6H3/b8-7+
InChIKeyPSVDQOKAQPGOLT-BQYQJAHWSA-N
XLogP10.07
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole (CID 6436902) is 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6cc(C(C)(C)C)ccc6o5)cc4)cc3)nc2c1.
What is the InChIKey of 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The InChIKey is PSVDQOKAQPGOLT-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H34N2O2/c1-35(2,3)27-17-19-31-29(21-27)37-33(39-31)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)34-38-30-22-28(36(4,5)6)18-20-32(30)40-34/h7-22H,1-6H3/b8-7+.
What are the key properties of 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole?
5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole has a molecular weight of 526.68 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[4-[(E)-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 6436902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).