2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole

C47H31F3N6S — CID 148824499

About 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole

2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole (PubChem CID 148824499) has the molecular formula C47H31F3N6S and a molecular weight of 768.87 g/mol. Its IUPAC name is 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole
• PubChem CID: 148824499
• Molecular Formula: C47H31F3N6S
• Molecular Weight: 768.87 g/mol
• Exact Mass: 768.23
• IUPAC Name: 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole
• SMILES: CC1(c2cc(-c3cccc(-c4nnc(-c5ccc(C(F)(F)F)cc5)n4-c4ccccc4)c3)cc(-c3cc4cccnc4c4ncccc34)c2)Nc2ccccc2S1
• InChI: InChI=1S/C47H31F3N6S/c1-46(53-40-16-5-6-17-41(40)57-46)36-26-33(25-34(27-36)39-28-31-12-8-22-51-42(31)43-38(39)15-9-23-52-43)30-10-7-11-32(24-30)45-55-54-44(56(45)37-13-3-2-4-14-37)29-18-20-35(21-19-29)47(48,49)50/h2-28,53H,1H3
• InChIKey: OSLBJZMNDLUGKY-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.87
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole?

The IUPAC name of 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole (CID 148824499) is 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole.

What is the SMILES notation for 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole?

The canonical SMILES for 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole is CC1(c2cc(-c3cccc(-c4nnc(-c5ccc(C(F)(F)F)cc5)n4-c4ccccc4)c3)cc(-c3cc4cccnc4c4ncccc34)c2)Nc2ccccc2S1.

What is the InChIKey of 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole?

The InChIKey is OSLBJZMNDLUGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F3N6S/c1-46(53-40-16-5-6-17-41(40)57-46)36-26-33(25-34(27-36)39-28-31-12-8-22-51-42(31)43-38(39)15-9-23-52-43)30-10-7-11-32(24-30)45-55-54-44(56(45)37-13-3-2-4-14-37)29-18-20-35(21-19-29)47(48,49)50/h2-28,53H,1H3.

What are the key properties of 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole?

2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole has a molecular weight of 768.87 g/mol, XLogP of 12.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-3H-1,3-benzothiazole is sourced from PubChem (CID 148824499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).