2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole

C42H25FN2O — CID 166850281

IUPAC2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C42H25FN2O/c43-34-20-17-27(18-21-34)41-37-6-2-1-5-35(37)36-22-19-33(25-39(36)44-41)32-16-15-30-23-29(13-14-31(30)24-32)26-9-11-28(12-10-26)42-45-38-7-3-4-8-40(38)46-42/h1-25H
InChIKeyPUIKZDVEZFMAQO-UHFFFAOYSA-N
MW592.67 g/mol
LogP11.49
Rot. Bonds4

About 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole

2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 166850281) has the molecular formula C42H25FN2O and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID166850281
Molecular FormulaC42H25FN2O
Molecular Weight592.67 g/mol
Exact Mass592.20
IUPAC Name2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C42H25FN2O/c43-34-20-17-27(18-21-34)41-37-6-2-1-5-35(37)36-22-19-33(25-39(36)44-41)32-16-15-30-23-29(13-14-31(30)24-32)26-9-11-28(12-10-26)42-45-38-7-3-4-8-40(38)46-42/h1-25H
InChIKeyPUIKZDVEZFMAQO-UHFFFAOYSA-N
XLogP11.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 511.49
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 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (CID 166850281) is 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is Fc1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)cc1.
What is the InChIKey of 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is PUIKZDVEZFMAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25FN2O/c43-34-20-17-27(18-21-34)41-37-6-2-1-5-35(37)36-22-19-33(25-39(36)44-41)32-16-15-30-23-29(13-14-31(30)24-32)26-9-11-28(12-10-26)42-45-38-7-3-4-8-40(38)46-42/h1-25H.
What are the key properties of 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 592.67 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[6-(4-fluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 166850281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).