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

C46H30N4S — CID 170681601

IUPAC2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1
InChIInChI=1S/C46H30N4S/c1-4-12-31(13-5-1)33-22-24-34(25-23-33)43-48-44(39-21-11-20-38(29-39)37-19-10-18-36(28-37)32-14-6-2-7-15-32)50-45(49-43)40-26-27-42-41(30-40)47-46(51-42)35-16-8-3-9-17-35/h1-30H
InChIKeyCRMNEPAHLZRPNP-UHFFFAOYSA-N
MW670.84 g/mol
LogP12.15
Rot. Bonds7

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

2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole (PubChem CID 170681601) has the molecular formula C46H30N4S and a molecular weight of 670.84 g/mol. Its IUPAC name is 2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
PubChem CID170681601
Molecular FormulaC46H30N4S
Molecular Weight670.84 g/mol
Exact Mass670.22
IUPAC Name2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1
InChIInChI=1S/C46H30N4S/c1-4-12-31(13-5-1)33-22-24-34(25-23-33)43-48-44(39-21-11-20-38(29-39)37-19-10-18-36(28-37)32-14-6-2-7-15-32)50-45(49-43)40-26-27-42-41(30-40)47-46(51-42)35-16-8-3-9-17-35/h1-30H
InChIKeyCRMNEPAHLZRPNP-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-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
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
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-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-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 147316036
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-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzothiazole
CID 153310133
6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-2-phenyl-1,3-benzothiazole
CID 153310078

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole (CID 170681601) is 2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccccc6)c5)c4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The InChIKey is CRMNEPAHLZRPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S/c1-4-12-31(13-5-1)33-22-24-34(25-23-33)43-48-44(39-21-11-20-38(29-39)37-19-10-18-36(28-37)32-14-6-2-7-15-32)50-45(49-43)40-26-27-42-41(30-40)47-46(51-42)35-16-8-3-9-17-35/h1-30H.
What are the key properties of 2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole?
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-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-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 170681601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).