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

C46H27F3N6S — CID 59439662

IUPAC2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C46H27F3N6S/c47-46(48,49)35-19-17-28(18-20-35)43-53-54-44(55(43)36-12-2-1-3-13-36)31-10-6-9-29(23-31)32-24-33(26-34(25-32)45-52-39-15-4-5-16-40(39)56-45)38-27-30-11-7-21-50-41(30)42-37(38)14-8-22-51-42/h1-27H
InChIKeyXQVCFLMZQKBXNI-UHFFFAOYSA-N
MW752.83 g/mol
LogP12.33
Rot. Bonds6

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

2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole (PubChem CID 59439662) has the molecular formula C46H27F3N6S and a molecular weight of 752.83 g/mol. Its IUPAC name is 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
PubChem CID59439662
Molecular FormulaC46H27F3N6S
Molecular Weight752.83 g/mol
Exact Mass752.20
IUPAC Name2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1
InChIInChI=1S/C46H27F3N6S/c47-46(48,49)35-19-17-28(18-20-35)43-53-54-44(55(43)36-12-2-1-3-13-36)31-10-6-9-29(23-31)32-24-33(26-34(25-32)45-52-39-15-4-5-16-40(39)56-45)38-27-30-11-7-21-50-41(30)42-37(38)14-8-22-51-42/h1-27H
InChIKeyXQVCFLMZQKBXNI-UHFFFAOYSA-N
XLogP12.33
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole (CID 59439662) is 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole is FC(F)(F)c1ccc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6cccnc6c6ncccc56)c4)c3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is XQVCFLMZQKBXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F3N6S/c47-46(48,49)35-19-17-28(18-20-35)43-53-54-44(55(43)36-12-2-1-3-13-36)31-10-6-9-29(23-31)32-24-33(26-34(25-32)45-52-39-15-4-5-16-40(39)56-45)38-27-30-11-7-21-50-41(30)42-37(38)14-8-22-51-42/h1-27H.
What are the key properties of 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 752.83 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 59439662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).