2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole

C48H27F6N5S — CID 88896510

IUPAC2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6ncccc56)c4)c3)n2-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C48H27F6N5S/c49-47(50,51)35-24-33(25-36(27-35)48(52,53)54)45-58-57-44(59(45)37-13-2-1-3-14-37)30-12-8-11-28(20-30)31-21-32(23-34(22-31)46-56-41-17-6-7-18-42(41)60-46)40-26-29-10-4-5-15-38(29)43-39(40)16-9-19-55-43/h1-27H
InChIKeyVETQOPHBGUNSMR-UHFFFAOYSA-N
MW819.83 g/mol
LogP13.95
Rot. Bonds6

About 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole

2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole (PubChem CID 88896510) has the molecular formula C48H27F6N5S and a molecular weight of 819.83 g/mol. Its IUPAC name is 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
PubChem CID88896510
Molecular FormulaC48H27F6N5S
Molecular Weight819.83 g/mol
Exact Mass819.19
IUPAC Name2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
SMILESFC(F)(F)c1cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6ncccc56)c4)c3)n2-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C48H27F6N5S/c49-47(50,51)35-24-33(25-36(27-35)48(52,53)54)45-58-57-44(59(45)37-13-2-1-3-14-37)30-12-8-11-28(20-30)31-21-32(23-34(22-31)46-56-41-17-6-7-18-42(41)60-46)40-26-29-10-4-5-15-38(29)43-39(40)16-9-19-55-43/h1-27H
InChIKeyVETQOPHBGUNSMR-UHFFFAOYSA-N
XLogP13.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.83
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole (CID 88896510) is 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole is FC(F)(F)c1cc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5cc6ccccc6c6ncccc56)c4)c3)n2-c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
The InChIKey is VETQOPHBGUNSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27F6N5S/c49-47(50,51)35-24-33(25-36(27-35)48(52,53)54)45-58-57-44(59(45)37-13-2-1-3-14-37)30-12-8-11-28(20-30)31-21-32(23-34(22-31)46-56-41-17-6-7-18-42(41)60-46)40-26-29-10-4-5-15-38(29)43-39(40)16-9-19-55-43/h1-27H.
What are the key properties of 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole?
2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 819.83 g/mol, XLogP of 13.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzo[h]quinolin-5-yl-5-[3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 88896510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).