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

C28H16N2O2 — CID 121287236

IUPAC5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole
SMILESc1nc2cc(-c3ccc4c(ccc5cc(-c6ccc7ncoc7c6)ccc54)c3)ccc2o1
InChIInChI=1S/C28H16N2O2/c1-2-22-12-18(20-5-9-25-28(14-20)32-15-29-25)4-8-24(22)23-7-3-17(11-21(1)23)19-6-10-27-26(13-19)30-16-31-27/h1-16H
InChIKeyAJGFYLXVXOZNGR-UHFFFAOYSA-N
MW412.45 g/mol
LogP7.61
Rot. Bonds2

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

5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole (PubChem CID 121287236) has the molecular formula C28H16N2O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole
PubChem CID121287236
Molecular FormulaC28H16N2O2
Molecular Weight412.45 g/mol
Exact Mass412.12
IUPAC Name5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole
SMILESc1nc2cc(-c3ccc4c(ccc5cc(-c6ccc7ncoc7c6)ccc54)c3)ccc2o1
InChIInChI=1S/C28H16N2O2/c1-2-22-12-18(20-5-9-25-28(14-20)32-15-29-25)4-8-24(22)23-7-3-17(11-21(1)23)19-6-10-27-26(13-19)30-16-31-27/h1-16H
InChIKeyAJGFYLXVXOZNGR-UHFFFAOYSA-N
XLogP7.61
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 57.61
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)phenanthren-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole (CID 121287236) is 5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole is c1nc2cc(-c3ccc4c(ccc5cc(-c6ccc7ncoc7c6)ccc54)c3)ccc2o1.
What is the InChIKey of 5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole?
The InChIKey is AJGFYLXVXOZNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2O2/c1-2-22-12-18(20-5-9-25-28(14-20)32-15-29-25)4-8-24(22)23-7-3-17(11-21(1)23)19-6-10-27-26(13-19)30-16-31-27/h1-16H.
What are the key properties of 5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole?
5-[7-(1,3-benzoxazol-6-yl)phenanthren-2-yl]-1,3-benzoxazole has a molecular weight of 412.45 g/mol, XLogP of 7.61, 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)phenanthren-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 121287236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).