4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C116H68N4S5 — CID 134250662

About 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 134250662) has the molecular formula C116H68N4S5 and a molecular weight of 1678.18 g/mol. Its IUPAC name is 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 134250662
• Molecular Formula: C116H68N4S5
• Molecular Weight: 1678.18 g/mol
• Exact Mass: 1676.40
• IUPAC Name: 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)sc8ccc(-c%10cc(-c%11ccc%12sc%13ccccc%13c%12c%11)cc(-c%11ccc%12sc%13ccccc%13c%12c%11)c%10-c%10cc(-c%11ccc(-c%12ccccc%12)cc%11)nc(-c%11ccccc%11)n%10)cc89)cc7c6c5)cc4-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C116H68N4S5/c1-5-19-69(20-6-1)71-33-37-73(38-34-71)100-67-102(119-115(117-100)75-23-9-3-10-24-75)86-49-41-77(57-91(86)82-46-54-108-95(61-82)88-28-14-17-31-105(88)122-108)78-43-51-111-98(58-78)99-59-79(44-52-112(99)124-111)81-42-50-90-97-63-84(48-56-110(97)125-113(90)66-81)93-65-85(80-45-53-107-94(60-80)87-27-13-16-30-104(87)121-107)64-92(83-47-55-109-96(62-83)89-29-15-18-32-106(89)123-109)114(93)103-68-101(118-116(120-103)76-25-11-4-12-26-76)74-39-35-72(36-40-74)70-21-7-2-8-22-70/h1-68H
• InChIKey: FPANXUPAVZRNHF-UHFFFAOYSA-N
• XLogP: 34.44
• TPSA: 51.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1678.18
LogP ≤ 5	34.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 134250662) is 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)sc8ccc(-c%10cc(-c%11ccc%12sc%13ccccc%13c%12c%11)cc(-c%11ccc%12sc%13ccccc%13c%12c%11)c%10-c%10cc(-c%11ccc(-c%12ccccc%12)cc%11)nc(-c%11ccccc%11)n%10)cc89)cc7c6c5)cc4-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is FPANXUPAVZRNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H68N4S5/c1-5-19-69(20-6-1)71-33-37-73(38-34-71)100-67-102(119-115(117-100)75-23-9-3-10-24-75)86-49-41-77(57-91(86)82-46-54-108-95(61-82)88-28-14-17-31-105(88)122-108)78-43-51-111-98(58-78)99-59-79(44-52-112(99)124-111)81-42-50-90-97-63-84(48-56-110(97)125-113(90)66-81)93-65-85(80-45-53-107-94(60-80)87-27-13-16-30-104(87)121-107)64-92(83-47-55-109-96(62-83)89-29-15-18-32-106(89)123-109)114(93)103-68-101(118-116(120-103)76-25-11-4-12-26-76)74-39-35-72(36-40-74)70-21-7-2-8-22-70/h1-68H.

What are the key properties of 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 1678.18 g/mol, XLogP of 34.44, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-dibenzothiophen-2-yl-4-[8-[8-[3,5-di(dibenzothiophen-2-yl)-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 134250662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).