3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile

C49H32N4S — CID 170034386

About 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile

3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile (PubChem CID 170034386) has the molecular formula C49H32N4S and a molecular weight of 708.89 g/mol. Its IUPAC name is 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
• PubChem CID: 170034386
• Molecular Formula: C49H32N4S
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.23
• IUPAC Name: 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
• SMILES: Cc1c(-c2ccccc2)nc(-c2ccc(-c3cccc(C#N)c3)cc2)nc1-c1ccccc1-c1cccc(-c2cccc(-c3nc4ccccc4s3)c2)c1
• InChI: InChI=1S/C49H32N4S/c1-32-46(35-13-3-2-4-14-35)52-48(36-26-24-34(25-27-36)37-15-9-12-33(28-37)31-50)53-47(32)43-21-6-5-20-42(43)40-18-10-16-38(29-40)39-17-11-19-41(30-39)49-51-44-22-7-8-23-45(44)54-49/h2-30H,1H3
• InChIKey: SJVKVOGNVHCCBO-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 62.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile (CID 170034386) is 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile is Cc1c(-c2ccccc2)nc(-c2ccc(-c3cccc(C#N)c3)cc2)nc1-c1ccccc1-c1cccc(-c2cccc(-c3nc4ccccc4s3)c2)c1.

What is the InChIKey of 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile?

The InChIKey is SJVKVOGNVHCCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4S/c1-32-46(35-13-3-2-4-14-35)52-48(36-26-24-34(25-27-36)37-15-9-12-33(28-37)31-50)53-47(32)43-21-6-5-20-42(43)40-18-10-16-38(29-40)39-17-11-19-41(30-39)49-51-44-22-7-8-23-45(44)54-49/h2-30H,1H3.

What are the key properties of 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile?

3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile has a molecular weight of 708.89 g/mol, XLogP of 12.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-6-phenylpyrimidin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 170034386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).