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

C44H50N2O2 — CID 6437340

IUPAC5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)CC(C)(C)c1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6cc(C(C)(C)CC(C)(C)C)ccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C44H50N2O2/c1-41(2,3)27-43(7,8)33-21-23-37-35(25-33)45-39(47-37)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)40-46-36-26-34(22-24-38(36)48-40)44(9,10)28-42(4,5)6/h11-26H,27-28H2,1-10H3/b12-11+
InChIKeyORAOYEJFZNXENT-VAWYXSNFSA-N
MW638.90 g/mol
LogP12.90
Rot. Bonds8

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

5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole (PubChem CID 6437340) has the molecular formula C44H50N2O2 and a molecular weight of 638.90 g/mol. Its IUPAC name is 5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole
PubChem CID6437340
Molecular FormulaC44H50N2O2
Molecular Weight638.90 g/mol
Exact Mass638.39
IUPAC Name5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)CC(C)(C)c1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6cc(C(C)(C)CC(C)(C)C)ccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C44H50N2O2/c1-41(2,3)27-43(7,8)33-21-23-37-35(25-33)45-39(47-37)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)40-46-36-26-34(22-24-38(36)48-40)44(9,10)28-42(4,5)6/h11-26H,27-28H2,1-10H3/b12-11+
InChIKeyORAOYEJFZNXENT-VAWYXSNFSA-N
XLogP12.90
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 512.90
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-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole (CID 6437340) is 5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole is CC(C)(C)CC(C)(C)c1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6cc(C(C)(C)CC(C)(C)C)ccc6o5)cc4)cc3)nc2c1.
What is the InChIKey of 5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole?
The InChIKey is ORAOYEJFZNXENT-VAWYXSNFSA-N. The full InChI is InChI=1S/C44H50N2O2/c1-41(2,3)27-43(7,8)33-21-23-37-35(25-33)45-39(47-37)31-17-13-29(14-18-31)11-12-30-15-19-32(20-16-30)40-46-36-26-34(22-24-38(36)48-40)44(9,10)28-42(4,5)6/h11-26H,27-28H2,1-10H3/b12-11+.
What are the key properties of 5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole?
5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole has a molecular weight of 638.90 g/mol, XLogP of 12.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,4-trimethylpentan-2-yl)-2-[4-[(E)-2-[4-[5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazol-2-yl]phenyl]ethenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 6437340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).