2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C87H55N9S2 — CID 159843774

About 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 159843774) has the molecular formula C87H55N9S2 and a molecular weight of 1290.59 g/mol. Its IUPAC name is 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 159843774
• Molecular Formula: C87H55N9S2
• Molecular Weight: 1290.59 g/mol
• Exact Mass: 1289.40
• IUPAC Name: 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)c4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)c4)c3)n2)cc1
• InChI: InChI=1S/C44H28N4S.C43H27N5S/c1-4-14-29(15-5-1)37-28-38(46-42(45-37)31-18-8-3-9-19-31)34-22-12-20-32(26-34)33-21-13-23-35(27-33)43-47-41(30-16-6-2-7-17-30)40-36-24-10-11-25-39(36)49-44(40)48-43;1-4-14-28(15-5-1)38-37-35-24-10-11-25-36(35)49-43(37)48-41(44-38)33-22-12-20-31(26-33)32-21-13-23-34(27-32)42-46-39(29-16-6-2-7-17-29)45-40(47-42)30-18-8-3-9-19-30/h1-28H;1-27H
• InChIKey: NPAJOYRAJJSYRL-UHFFFAOYSA-N
• XLogP: 22.67
• TPSA: 116.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.59
LogP ≤ 5	22.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 159843774) is 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)c4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)c4)c3)n2)cc1.

What is the InChIKey of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is NPAJOYRAJJSYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4S.C43H27N5S/c1-4-14-29(15-5-1)37-28-38(46-42(45-37)31-18-8-3-9-19-31)34-22-12-20-32(26-34)33-21-13-23-35(27-33)43-47-41(30-16-6-2-7-17-30)40-36-24-10-11-25-39(36)49-44(40)48-43;1-4-14-28(15-5-1)38-37-35-24-10-11-25-36(35)49-43(37)48-41(44-38)33-22-12-20-31(26-33)32-21-13-23-34(27-32)42-46-39(29-16-6-2-7-17-29)45-40(47-42)30-18-8-3-9-19-30/h1-28H;1-27H.

What are the key properties of 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?

2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 1290.59 g/mol, XLogP of 22.67, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 159843774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).