2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole

C42H24F2N2O — CID 166850279

IUPAC2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1cc(F)cc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)c1
InChIInChI=1S/C42H24F2N2O/c43-33-21-32(22-34(44)24-33)41-37-6-2-1-5-35(37)36-18-17-31(23-39(36)45-41)30-16-15-28-19-27(13-14-29(28)20-30)25-9-11-26(12-10-25)42-46-38-7-3-4-8-40(38)47-42/h1-24H
InChIKeyHMZNCLWPKNSKGY-UHFFFAOYSA-N
MW610.66 g/mol
LogP11.63
Rot. Bonds4

About 2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole

2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 166850279) has the molecular formula C42H24F2N2O and a molecular weight of 610.66 g/mol. Its IUPAC name is 2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID166850279
Molecular FormulaC42H24F2N2O
Molecular Weight610.66 g/mol
Exact Mass610.19
IUPAC Name2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1cc(F)cc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)c1
InChIInChI=1S/C42H24F2N2O/c43-33-21-32(22-34(44)24-33)41-37-6-2-1-5-35(37)36-18-17-31(23-39(36)45-41)30-16-15-28-19-27(13-14-29(28)20-30)25-9-11-26(12-10-25)42-46-38-7-3-4-8-40(38)47-42/h1-24H
InChIKeyHMZNCLWPKNSKGY-UHFFFAOYSA-N
XLogP11.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 511.63
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-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (CID 166850279) is 2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is Fc1cc(F)cc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)c1.
What is the InChIKey of 2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is HMZNCLWPKNSKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F2N2O/c43-33-21-32(22-34(44)24-33)41-37-6-2-1-5-35(37)36-18-17-31(23-39(36)45-41)30-16-15-28-19-27(13-14-29(28)20-30)25-9-11-26(12-10-25)42-46-38-7-3-4-8-40(38)47-42/h1-24H.
What are the key properties of 2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-[6-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 610.66 g/mol, XLogP of 11.63, 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-(3,5-difluorophenyl)phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 166850279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).