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

C43H25F3N2O — CID 166850322

IUPAC2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C43H25F3N2O/c44-43(45,46)34-20-17-27(18-21-34)41-37-6-2-1-5-35(37)36-22-19-33(25-39(36)47-41)32-16-15-30-23-29(13-14-31(30)24-32)26-9-11-28(12-10-26)42-48-38-7-3-4-8-40(38)49-42/h1-25H
InChIKeyIDXRRMCFAREFIO-UHFFFAOYSA-N
MW642.68 g/mol
LogP12.37
Rot. Bonds4

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

2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 166850322) has the molecular formula C43H25F3N2O and a molecular weight of 642.68 g/mol. Its IUPAC name is 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID166850322
Molecular FormulaC43H25F3N2O
Molecular Weight642.68 g/mol
Exact Mass642.19
IUPAC Name2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C43H25F3N2O/c44-43(45,46)34-20-17-27(18-21-34)41-37-6-2-1-5-35(37)36-22-19-33(25-39(36)47-41)32-16-15-30-23-29(13-14-31(30)24-32)26-9-11-28(12-10-26)42-48-38-7-3-4-8-40(38)49-42/h1-25H
InChIKeyIDXRRMCFAREFIO-UHFFFAOYSA-N
XLogP12.37
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 512.37
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-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (CID 166850322) is 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is FC(F)(F)c1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)cc1.
What is the InChIKey of 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is IDXRRMCFAREFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25F3N2O/c44-43(45,46)34-20-17-27(18-21-34)41-37-6-2-1-5-35(37)36-22-19-33(25-39(36)47-41)32-16-15-30-23-29(13-14-31(30)24-32)26-9-11-28(12-10-26)42-48-38-7-3-4-8-40(38)49-42/h1-25H.
What are the key properties of 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 642.68 g/mol, XLogP of 12.37, 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-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 166850322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).