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

C46H30N4S — CID 147771386

IUPAC2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cccc(-c4nc5cc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)ccc5s4)c3)cc2)cc1
InChIInChI=1S/C46H30N4S/c1-4-12-31(13-5-1)33-22-24-34(25-23-33)37-19-11-21-40(29-37)46-47-41-30-39(26-27-42(41)51-46)45-49-43(35-16-8-3-9-17-35)48-44(50-45)38-20-10-18-36(28-38)32-14-6-2-7-15-32/h1-30H
InChIKeyHFZPOLGQWZWDMS-UHFFFAOYSA-N
MW670.84 g/mol
LogP12.15
Rot. Bonds7

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

2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole (PubChem CID 147771386) has the molecular formula C46H30N4S and a molecular weight of 670.84 g/mol. Its IUPAC name is 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
PubChem CID147771386
Molecular FormulaC46H30N4S
Molecular Weight670.84 g/mol
Exact Mass670.22
IUPAC Name2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cccc(-c4nc5cc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)ccc5s4)c3)cc2)cc1
InChIInChI=1S/C46H30N4S/c1-4-12-31(13-5-1)33-22-24-34(25-23-33)37-19-11-21-40(29-37)46-47-41-30-39(26-27-42(41)51-46)45-49-43(35-16-8-3-9-17-35)48-44(50-45)38-20-10-18-36(28-38)32-14-6-2-7-15-32/h1-30H
InChIKeyHFZPOLGQWZWDMS-UHFFFAOYSA-N
XLogP12.15
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole
CID 163541090
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
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-phenyl-6-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-1,3-benzothiazole
CID 170681628
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 70829910
2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 162203388
2,4-bis(3-phenylphenyl)-6-[3-[3-[3-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-[3-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158062871

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole (CID 147771386) is 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3cccc(-c4nc5cc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)ccc5s4)c3)cc2)cc1.
What is the InChIKey of 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The InChIKey is HFZPOLGQWZWDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S/c1-4-12-31(13-5-1)33-22-24-34(25-23-33)37-19-11-21-40(29-37)46-47-41-30-39(26-27-42(41)51-46)45-49-43(35-16-8-3-9-17-35)48-44(50-45)38-20-10-18-36(28-38)32-14-6-2-7-15-32/h1-30H.
What are the key properties of 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole?
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole has a molecular weight of 670.84 g/mol, XLogP of 12.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 147771386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).