4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine

C116H66N4S6 — CID 137465889

About 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine

4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 137465889) has the molecular formula C116H66N4S6 and a molecular weight of 1708.23 g/mol. Its IUPAC name is 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 137465889
• Molecular Formula: C116H66N4S6
• Molecular Weight: 1708.23 g/mol
• Exact Mass: 1706.36
• IUPAC Name: 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6cc(-c7ccc8sc9c(-c%10ccc(-c%11cc(-c%12cc(-c%13cccc%14c%13sc%13ccccc%13%14)cc(-c%13cccc%14c%13sc%13ccccc%13%14)c%12)nc(-c%12ccccc%12)n%11)cc%10)cccc9c8c7)ccc6c5c4)c3)n2)cc1
• InChI: InChI=1S/C116H66N4S6/c1-3-19-71(20-4-1)115-117-99(69-43-39-67(40-44-69)83-27-15-31-92-87-23-7-12-36-104(87)123-111(83)92)65-101(119-115)81-56-77(74-49-52-107-96(62-74)90-26-10-11-35-103(90)121-107)55-78(57-81)75-50-53-108-97(63-75)91-51-47-76(64-110(91)122-108)73-48-54-109-98(61-73)95-34-16-28-84(112(95)126-109)68-41-45-70(46-42-68)100-66-102(120-116(118-100)72-21-5-2-6-22-72)82-59-79(85-29-17-32-93-88-24-8-13-37-105(88)124-113(85)93)58-80(60-82)86-30-18-33-94-89-25-9-14-38-106(89)125-114(86)94/h1-66H
• InChIKey: MSDLHAWLWCCKNA-UHFFFAOYSA-N
• XLogP: 35.15
• TPSA: 51.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1708.23
LogP ≤ 5	35.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine (CID 137465889) is 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6cc(-c7ccc8sc9c(-c%10ccc(-c%11cc(-c%12cc(-c%13cccc%14c%13sc%13ccccc%13%14)cc(-c%13cccc%14c%13sc%13ccccc%13%14)c%12)nc(-c%12ccccc%12)n%11)cc%10)cccc9c8c7)ccc6c5c4)c3)n2)cc1.

What is the InChIKey of 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is MSDLHAWLWCCKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H66N4S6/c1-3-19-71(20-4-1)115-117-99(69-43-39-67(40-44-69)83-27-15-31-92-87-23-7-12-36-104(87)123-111(83)92)65-101(119-115)81-56-77(74-49-52-107-96(62-74)90-26-10-11-35-103(90)121-107)55-78(57-81)75-50-53-108-97(63-75)91-51-47-76(64-110(91)122-108)73-48-54-109-98(61-73)95-34-16-28-84(112(95)126-109)68-41-45-70(46-42-68)100-66-102(120-116(118-100)72-21-5-2-6-22-72)82-59-79(85-29-17-32-93-88-24-8-13-37-105(88)124-113(85)93)58-80(60-82)86-30-18-33-94-89-25-9-14-38-106(89)125-114(86)94/h1-66H.

What are the key properties of 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine?

4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 1708.23 g/mol, XLogP of 35.15, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-[8-[3-dibenzothiophen-2-yl-5-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]dibenzothiophen-4-yl]phenyl]-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 137465889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).