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

C43H25F3N2S — CID 166850347

IUPAC2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8s7)cc6)ccc5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C43H25F3N2S/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
InChIKeyNFOFSVPHHCBIJR-UHFFFAOYSA-N
MW658.75 g/mol
LogP12.84
Rot. Bonds4

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

2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 166850347) has the molecular formula C43H25F3N2S and a molecular weight of 658.75 g/mol. Its IUPAC name is 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
PubChem CID166850347
Molecular FormulaC43H25F3N2S
Molecular Weight658.75 g/mol
Exact Mass658.17
IUPAC Name2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8s7)cc6)ccc5c4)ccc3c3ccccc23)cc1
InChIInChI=1S/C43H25F3N2S/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
InChIKeyNFOFSVPHHCBIJR-UHFFFAOYSA-N
XLogP12.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[4-(4-benzo[k]phenanthridin-6-ylphenyl)phenyl]-1,3-benzothiazole
CID 122665649
2-[4-[6-[4-(3,5-difluorophenyl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850431
2-[4-(2-naphthalen-2-ylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163592930
2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
CID 171056370
6-methyl-2-[4-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850249
2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850313
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
3-(4-dibenzothiophen-2-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293563
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-2-N,7-N-dinaphthalen-2-ylphenanthrene-2,7-diamine
CID 170266652
2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163686258
2-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]-1,3-benzothiazole
CID 171056417

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-benzothiazole?
The IUPAC name of 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole (CID 166850347) is 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole is FC(F)(F)c1ccc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8s7)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-benzothiazole?
The InChIKey is NFOFSVPHHCBIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25F3N2S/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-benzothiazole?
2-[4-[6-[6-[4-(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 658.75 g/mol, XLogP of 12.84, 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-benzothiazole is sourced from PubChem (CID 166850347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).