6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole

C44H28N2O — CID 137473475

IUPAC6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cncc(-c2cccc(-c3ccc(-c4nc5ccc(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5o4)cc3)c2)c1
InChIInChI=1S/C44H28N2O/c1-2-11-38-36(7-1)26-41(40-13-4-3-12-39(38)40)31-18-14-30(15-19-31)35-22-23-42-43(27-35)47-44(46-42)32-20-16-29(17-21-32)33-8-5-9-34(25-33)37-10-6-24-45-28-37/h1-28H
InChIKeyVXNDIYIHKLLAAQ-UHFFFAOYSA-N
MW600.72 g/mol
LogP11.86
Rot. Bonds5

About 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole

6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 137473475) has the molecular formula C44H28N2O and a molecular weight of 600.72 g/mol. Its IUPAC name is 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID137473475
Molecular FormulaC44H28N2O
Molecular Weight600.72 g/mol
Exact Mass600.22
IUPAC Name6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cncc(-c2cccc(-c3ccc(-c4nc5ccc(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5o4)cc3)c2)c1
InChIInChI=1S/C44H28N2O/c1-2-11-38-36(7-1)26-41(40-13-4-3-12-39(38)40)31-18-14-30(15-19-31)35-22-23-42-43(27-35)47-44(46-42)32-20-16-29(17-21-32)33-8-5-9-34(25-33)37-10-6-24-45-28-37/h1-28H
InChIKeyVXNDIYIHKLLAAQ-UHFFFAOYSA-N
XLogP11.86
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole (CID 137473475) is 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole is c1cncc(-c2cccc(-c3ccc(-c4nc5ccc(-c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5o4)cc3)c2)c1.
What is the InChIKey of 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is VXNDIYIHKLLAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O/c1-2-11-38-36(7-1)26-41(40-13-4-3-12-39(38)40)31-18-14-30(15-19-31)35-22-23-42-43(27-35)47-44(46-42)32-20-16-29(17-21-32)33-8-5-9-34(25-33)37-10-6-24-45-28-37/h1-28H.
What are the key properties of 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 600.72 g/mol, XLogP of 11.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 137473475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).