2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole

C48H30N4S — CID 70829910

IUPAC2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)nc(-c3cccc(-c4ccc5ccccc5c4)c3)n2)c1
InChIInChI=1S/C48H30N4S/c1-3-11-35-27-39(25-19-31(35)9-1)37-13-7-15-41(29-37)46-50-45(33-21-23-34(24-22-33)48-49-43-17-5-6-18-44(43)53-48)51-47(52-46)42-16-8-14-38(30-42)40-26-20-32-10-2-4-12-36(32)28-40/h1-30H
InChIKeyHBDKZKKDZBRUBI-UHFFFAOYSA-N
MW694.86 g/mol
LogP12.79
Rot. Bonds6

About 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole

2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 70829910) has the molecular formula C48H30N4S and a molecular weight of 694.86 g/mol. Its IUPAC name is 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
PubChem CID70829910
Molecular FormulaC48H30N4S
Molecular Weight694.86 g/mol
Exact Mass694.22
IUPAC Name2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
SMILESc1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)nc(-c3cccc(-c4ccc5ccccc5c4)c3)n2)c1
InChIInChI=1S/C48H30N4S/c1-3-11-35-27-39(25-19-31(35)9-1)37-13-7-15-41(29-37)46-50-45(33-21-23-34(24-22-33)48-49-43-17-5-6-18-44(43)53-48)51-47(52-46)42-16-8-14-38(30-42)40-26-20-32-10-2-4-12-36(32)28-40/h1-30H
InChIKeyHBDKZKKDZBRUBI-UHFFFAOYSA-N
XLogP12.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-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-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-1,3-benzothiazole
CID 153310078
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
2-[4-(2-naphthalen-2-ylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163592930
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(9,9-dimethylfluoren-3-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740346
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
2,4-dinaphthalen-2-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 154589115
2-naphthalen-2-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163794965
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 154626597

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole (CID 70829910) is 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole is c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)nc(-c3cccc(-c4ccc5ccccc5c4)c3)n2)c1.
What is the InChIKey of 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?
The InChIKey is HBDKZKKDZBRUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4S/c1-3-11-35-27-39(25-19-31(35)9-1)37-13-7-15-41(29-37)46-50-45(33-21-23-34(24-22-33)48-49-43-17-5-6-18-44(43)53-48)51-47(52-46)42-16-8-14-38(30-42)40-26-20-32-10-2-4-12-36(32)28-40/h1-30H.
What are the key properties of 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole?
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 694.86 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 70829910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).