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

C34H22N4S — CID 153310249

IUPAC2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1
InChIInChI=1S/C34H22N4S/c1-4-10-23(11-5-1)24-16-18-26(19-17-24)32-36-31(25-12-6-2-7-13-25)37-33(38-32)28-20-21-30-29(22-28)35-34(39-30)27-14-8-3-9-15-27/h1-22H
InChIKeyCDMXJGMDPZKPAQ-UHFFFAOYSA-N
MW518.65 g/mol
LogP8.82
Rot. Bonds5

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

2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole (PubChem CID 153310249) has the molecular formula C34H22N4S and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
PubChem CID153310249
Molecular FormulaC34H22N4S
Molecular Weight518.65 g/mol
Exact Mass518.16
IUPAC Name2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1
InChIInChI=1S/C34H22N4S/c1-4-10-23(11-5-1)24-16-18-26(19-17-24)32-36-31(25-12-6-2-7-13-25)37-33(38-32)28-20-21-30-29(22-28)35-34(39-30)27-14-8-3-9-15-27/h1-22H
InChIKeyCDMXJGMDPZKPAQ-UHFFFAOYSA-N
XLogP8.82
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole (CID 153310249) is 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc(-c6ccccc6)nc5c4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The InChIKey is CDMXJGMDPZKPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4S/c1-4-10-23(11-5-1)24-16-18-26(19-17-24)32-36-31(25-12-6-2-7-13-25)37-33(38-32)28-20-21-30-29(22-28)35-34(39-30)27-14-8-3-9-15-27/h1-22H.
What are the key properties of 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole?
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole has a molecular weight of 518.65 g/mol, XLogP of 8.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 153310249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).