4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C98H52N10S6 — CID 149438795

About 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 149438795) has the molecular formula C98H52N10S6 and a molecular weight of 1561.97 g/mol. Its IUPAC name is 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 149438795
• Molecular Formula: C98H52N10S6
• Molecular Weight: 1561.97 g/mol
• Exact Mass: 1560.27
• IUPAC Name: 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4sc5ccc(-c6nc(-c7ccc(-c8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccc%11c(c%10)sc%10ccccc%10%11)n9)c9c8sc8ccc(-c%10nc(-c%11ccccc%11)nc%11c%10sc%10ccccc%10%11)cc89)cc7)nc7c6sc6ccccc67)cc5c34)n2)cc1
• InChI: InChI=1S/C98H52N10S6/c1-4-19-54(20-5-1)91-99-85(90-86(101-91)66-27-12-16-32-75(66)114-90)59-41-47-79-72(50-59)83-69(98-106-94(56-23-8-3-9-24-56)104-96(108-98)61-39-43-65-63-25-10-14-30-73(63)111-81(65)52-61)45-44-62(88(83)112-79)53-35-37-57(38-36-53)92-100-84(89-87(102-92)67-28-13-17-33-76(67)113-89)58-40-46-78-71(49-58)82-68(29-18-34-80(82)110-78)97-105-93(55-21-6-2-7-22-55)103-95(107-97)60-42-48-77-70(51-60)64-26-11-15-31-74(64)109-77/h1-52H
• InChIKey: YVIJJDVRKULJJG-UHFFFAOYSA-N
• XLogP: 28.18
• TPSA: 128.90 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.97
LogP ≤ 5	28.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 149438795) is 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3cccc4sc5ccc(-c6nc(-c7ccc(-c8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccc%11c(c%10)sc%10ccccc%10%11)n9)c9c8sc8ccc(-c%10nc(-c%11ccccc%11)nc%11c%10sc%10ccccc%10%11)cc89)cc7)nc7c6sc6ccccc67)cc5c34)n2)cc1.

What is the InChIKey of 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is YVIJJDVRKULJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H52N10S6/c1-4-19-54(20-5-1)91-99-85(90-86(101-91)66-27-12-16-32-75(66)114-90)59-41-47-79-72(50-59)83-69(98-106-94(56-23-8-3-9-24-56)104-96(108-98)61-39-43-65-63-25-10-14-30-73(63)111-81(65)52-61)45-44-62(88(83)112-79)53-35-37-57(38-36-53)92-100-84(89-87(102-92)67-28-13-17-33-76(67)113-89)58-40-46-78-71(49-58)82-68(29-18-34-80(82)110-78)97-105-93(55-21-6-2-7-22-55)103-95(107-97)60-42-48-77-70(51-60)64-26-11-15-31-74(64)109-77/h1-52H.

What are the key properties of 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1561.97 g/mol, XLogP of 28.18, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-[4-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-8-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)dibenzothiophen-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 149438795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).