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

C39H25N5S — CID 147367577

IUPAC5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc(-c6ccccc6)nc5c4)c(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C39H25N5S/c1-4-11-26(12-5-1)36-42-37(27-13-6-2-7-14-27)44-38(43-36)30-18-20-32(33(23-30)31-17-10-22-40-25-31)29-19-21-35-34(24-29)41-39(45-35)28-15-8-3-9-16-28/h1-25H
InChIKeyDIMALCFYSPEZFE-UHFFFAOYSA-N
MW595.73 g/mol
LogP9.88
Rot. Bonds6

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

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole (PubChem CID 147367577) has the molecular formula C39H25N5S and a molecular weight of 595.73 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole
PubChem CID147367577
Molecular FormulaC39H25N5S
Molecular Weight595.73 g/mol
Exact Mass595.18
IUPAC Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc(-c6ccccc6)nc5c4)c(-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C39H25N5S/c1-4-11-26(12-5-1)36-42-37(27-13-6-2-7-14-27)44-38(43-36)30-18-20-32(33(23-30)31-17-10-22-40-25-31)29-19-21-35-34(24-29)41-39(45-35)28-15-8-3-9-16-28/h1-25H
InChIKeyDIMALCFYSPEZFE-UHFFFAOYSA-N
XLogP9.88
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole with MolForge

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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
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenanthridin-6-ylphenyl]-2-phenyl-1,3-benzothiazole
CID 153048382
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-pyridin-3-yl-1,3-benzothiazole
CID 153310259
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
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860
2-[4-[2,4-dipyridin-3-yl-6-(3-pyridin-3-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 58480046
2-naphthalen-2-yl-4-phenyl-6-[2-phenyl-4-(2-phenyl-4-pyridin-3-ylphenyl)phenyl]-1,3,5-triazine
CID 175394211
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
6-[2-benzo[h]quinolin-5-yl-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148780354
2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-4-pyridin-3-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129289285

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole?
The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole (CID 147367577) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole.
What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole?
The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5sc(-c6ccccc6)nc5c4)c(-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole?
The InChIKey is DIMALCFYSPEZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5S/c1-4-11-26(12-5-1)36-42-37(27-13-6-2-7-14-27)44-38(43-36)30-18-20-32(33(23-30)31-17-10-22-40-25-31)29-19-21-35-34(24-29)41-39(45-35)28-15-8-3-9-16-28/h1-25H.
What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole?
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole has a molecular weight of 595.73 g/mol, XLogP of 9.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 147367577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).