5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole

C32H18N2O2 — CID 118490662

IUPAC5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole
SMILESc1ccc2c(c1)c1cc(-c3ccc4ocnc4c3)ccc1c1ccc(-c3ccc4ncoc4c3)cc21
InChIInChI=1S/C32H18N2O2/c1-2-4-24-23(3-1)27-13-19(21-8-12-31-30(15-21)34-18-35-31)5-9-25(27)26-10-6-20(14-28(24)26)22-7-11-29-32(16-22)36-17-33-29/h1-18H
InChIKeyWPZZDCXKYDNYKD-UHFFFAOYSA-N
MW462.51 g/mol
LogP8.76
Rot. Bonds2

About 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole

5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole (PubChem CID 118490662) has the molecular formula C32H18N2O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole
PubChem CID118490662
Molecular FormulaC32H18N2O2
Molecular Weight462.51 g/mol
Exact Mass462.14
IUPAC Name5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole
SMILESc1ccc2c(c1)c1cc(-c3ccc4ocnc4c3)ccc1c1ccc(-c3ccc4ncoc4c3)cc21
InChIInChI=1S/C32H18N2O2/c1-2-4-24-23(3-1)27-13-19(21-8-12-31-30(15-21)34-18-35-31)5-9-25(27)26-10-6-20(14-28(24)26)22-7-11-29-32(16-22)36-17-33-29/h1-18H
InChIKeyWPZZDCXKYDNYKD-UHFFFAOYSA-N
XLogP8.76
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole (CID 118490662) is 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole is c1ccc2c(c1)c1cc(-c3ccc4ocnc4c3)ccc1c1ccc(-c3ccc4ncoc4c3)cc21.
What is the InChIKey of 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole?
The InChIKey is WPZZDCXKYDNYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N2O2/c1-2-4-24-23(3-1)27-13-19(21-8-12-31-30(15-21)34-18-35-31)5-9-25(27)26-10-6-20(14-28(24)26)22-7-11-29-32(16-22)36-17-33-29/h1-18H.
What are the key properties of 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole?
5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole has a molecular weight of 462.51 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1,3-benzoxazol-6-yl)triphenylen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 118490662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).