4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C99H55N9S5 — CID 148662467

About 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 148662467) has the molecular formula C99H55N9S5 and a molecular weight of 1530.93 g/mol. Its IUPAC name is 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 148662467
• Molecular Formula: C99H55N9S5
• Molecular Weight: 1530.93 g/mol
• Exact Mass: 1529.32
• IUPAC Name: 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc(-c6cccc7c6sc6cccc(-c8nc(-c9ccccc9)nc(-c9cccc(-c%10cccc%11c%10sc%10ccccc%10%11)c9)n8)c67)c6sc7ccccc7c6n5)c4)c3)cc(-c3cccc4sc5c(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)cccc5c34)n2)cc1
• InChI: InChI=1S/C99H55N9S5/c1-4-24-56(25-5-1)94-100-76(55-77(101-94)68-41-22-50-81-83(68)71-42-20-45-74(90(71)112-81)87-92-85(69-37-11-14-48-79(69)110-92)102-95(104-87)57-26-6-2-7-27-57)62-33-16-30-59(52-62)60-31-17-34-63(53-60)97-103-86-70-38-12-15-49-80(70)111-93(86)88(105-97)75-46-21-43-72-84-73(44-23-51-82(84)113-91(72)75)99-107-96(58-28-8-3-9-29-58)106-98(108-99)64-35-18-32-61(54-64)65-39-19-40-67-66-36-10-13-47-78(66)109-89(65)67/h1-55H
• InChIKey: NOBJSARUUXOHMS-UHFFFAOYSA-N
• XLogP: 28.09
• TPSA: 116.01 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.93
LogP ≤ 5	28.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 148662467) is 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc(-c6cccc7c6sc6cccc(-c8nc(-c9ccccc9)nc(-c9cccc(-c%10cccc%11c%10sc%10ccccc%10%11)c9)n8)c67)c6sc7ccccc7c6n5)c4)c3)cc(-c3cccc4sc5c(-c6nc(-c7ccccc7)nc7c6sc6ccccc67)cccc5c34)n2)cc1.

What is the InChIKey of 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is NOBJSARUUXOHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H55N9S5/c1-4-24-56(25-5-1)94-100-76(55-77(101-94)68-41-22-50-81-83(68)71-42-20-45-74(90(71)112-81)87-92-85(69-37-11-14-48-79(69)110-92)102-95(104-87)57-26-6-2-7-27-57)62-33-16-30-59(52-62)60-31-17-34-63(53-60)97-103-86-70-38-12-15-49-80(70)111-93(86)88(105-97)75-46-21-43-72-84-73(44-23-51-82(84)113-91(72)75)99-107-96(58-28-8-3-9-29-58)106-98(108-99)64-35-18-32-61(54-64)65-39-19-40-67-66-36-10-13-47-78(66)109-89(65)67/h1-55H.

What are the key properties of 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1530.93 g/mol, XLogP of 28.09, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-2-[3-[3-[2-phenyl-6-[6-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 148662467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).