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

C40H26N4S — CID 170681559

IUPAC4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6sc(-c7ccccc7)nc56)c4)c3)n2)cc1
InChIInChI=1S/C40H26N4S/c1-4-13-27(14-5-1)37-42-38(28-15-6-2-7-16-28)44-39(43-37)33-22-11-20-31(26-33)30-19-10-21-32(25-30)34-23-12-24-35-36(34)41-40(45-35)29-17-8-3-9-18-29/h1-26H
InChIKeyDJWVLXIDYLSDTC-UHFFFAOYSA-N
MW594.74 g/mol
LogP10.48
Rot. Bonds6

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

4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole (PubChem CID 170681559) has the molecular formula C40H26N4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
PubChem CID170681559
Molecular FormulaC40H26N4S
Molecular Weight594.74 g/mol
Exact Mass594.19
IUPAC Name4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6sc(-c7ccccc7)nc56)c4)c3)n2)cc1
InChIInChI=1S/C40H26N4S/c1-4-13-27(14-5-1)37-42-38(28-15-6-2-7-16-28)44-39(43-37)33-22-11-20-31(26-33)30-19-10-21-32(25-30)34-23-12-24-35-36(34)41-40(45-35)29-17-8-3-9-18-29/h1-26H
InChIKeyDJWVLXIDYLSDTC-UHFFFAOYSA-N
XLogP10.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781
2-phenyl-4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-1,3-benzothiazole
CID 147940482
2-(4-phenylphenyl)-10-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 171411875
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-8-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 146964994
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310227
4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310370
4-[3-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 170681640
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,6-diphenyl-1,3-benzothiazole
CID 153310015
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[4-[3-(2-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 171052510
2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
4-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-phenyl-1,3-benzothiazole
CID 171716869

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole?
The IUPAC name of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole (CID 170681559) is 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6sc(-c7ccccc7)nc56)c4)c3)n2)cc1.
What is the InChIKey of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole?
The InChIKey is DJWVLXIDYLSDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4S/c1-4-13-27(14-5-1)37-42-38(28-15-6-2-7-16-28)44-39(43-37)33-22-11-20-31(26-33)30-19-10-21-32(25-30)34-23-12-24-35-36(34)41-40(45-35)29-17-8-3-9-18-29/h1-26H.
What are the key properties of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole?
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole has a molecular weight of 594.74 g/mol, XLogP of 10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 170681559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).