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

C50H32N4S — CID 163738860

IUPAC5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5sc(-c6ccc(-c7cccc8ccccc78)cc6)nc5c4)n3)cc2)cc1
InChIInChI=1S/C50H32N4S/c1-3-10-33(11-4-1)35-18-24-39(25-19-35)47-52-48(40-26-20-36(21-27-40)34-12-5-2-6-13-34)54-49(53-47)42-30-31-46-45(32-42)51-50(55-46)41-28-22-38(23-29-41)44-17-9-15-37-14-7-8-16-43(37)44/h1-32H
InChIKeyLFZYOVCJSWCIJQ-UHFFFAOYSA-N
MW720.90 g/mol
LogP13.30
Rot. Bonds7

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

5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole (PubChem CID 163738860) has the molecular formula C50H32N4S and a molecular weight of 720.90 g/mol. Its IUPAC name is 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
PubChem CID163738860
Molecular FormulaC50H32N4S
Molecular Weight720.90 g/mol
Exact Mass720.23
IUPAC Name5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5sc(-c6ccc(-c7cccc8ccccc78)cc6)nc5c4)n3)cc2)cc1
InChIInChI=1S/C50H32N4S/c1-3-10-33(11-4-1)35-18-24-39(25-19-35)47-52-48(40-26-20-36(21-27-40)34-12-5-2-6-13-34)54-49(53-47)42-30-31-46-45(32-42)51-50(55-46)41-28-22-38(23-29-41)44-17-9-15-37-14-7-8-16-43(37)44/h1-32H
InChIKeyLFZYOVCJSWCIJQ-UHFFFAOYSA-N
XLogP13.30
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
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)pyrimidin-2-yl]-1,3-benzothiazole
CID 153310152
2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311645
2,4,6-tris[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine;2,4,6-tris[4-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine
CID 158833777
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole
CID 163541090
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 153048382
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-(3-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161312431
2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole
CID 159333443
2-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(6-phenylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 169302485
8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171456461

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole (CID 163738860) is 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5sc(-c6ccc(-c7cccc8ccccc78)cc6)nc5c4)n3)cc2)cc1.
What is the InChIKey of 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole?
The InChIKey is LFZYOVCJSWCIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4S/c1-3-10-33(11-4-1)35-18-24-39(25-19-35)47-52-48(40-26-20-36(21-27-40)34-12-5-2-6-13-34)54-49(53-47)42-30-31-46-45(32-42)51-50(55-46)41-28-22-38(23-29-41)44-17-9-15-37-14-7-8-16-43(37)44/h1-32H.
What are the key properties of 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole?
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole has a molecular weight of 720.90 g/mol, XLogP of 13.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 163738860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).