4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine

C60H40N2S — CID 171585143

IUPAC4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4sc4ccccc45)c3)cc21
InChIInChI=1S/C60H40N2S/c1-60(45-22-9-4-10-23-45)53-30-15-13-26-49(53)50-33-32-41(37-54(50)60)46-24-11-12-25-47(46)42-34-43(48-28-17-29-52-51-27-14-16-31-57(51)63-58(48)52)36-44(35-42)56-38-55(39-18-5-2-6-19-39)61-59(62-56)40-20-7-3-8-21-40/h2-38H,1H3
InChIKeyCYSILYVYARNJQU-UHFFFAOYSA-N
MW821.06 g/mol
LogP16.18
Rot. Bonds7

About 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine

4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 171585143) has the molecular formula C60H40N2S and a molecular weight of 821.06 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
PubChem CID171585143
Molecular FormulaC60H40N2S
Molecular Weight821.06 g/mol
Exact Mass820.29
IUPAC Name4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4sc4ccccc45)c3)cc21
InChIInChI=1S/C60H40N2S/c1-60(45-22-9-4-10-23-45)53-30-15-13-26-49(53)50-33-32-41(37-54(50)60)46-24-11-12-25-47(46)42-34-43(48-28-17-29-52-51-27-14-16-31-57(51)63-58(48)52)36-44(35-42)56-38-55(39-18-5-2-6-19-39)61-59(62-56)40-20-7-3-8-21-40/h2-38H,1H3
InChIKeyCYSILYVYARNJQU-UHFFFAOYSA-N
XLogP16.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.06
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602664
4-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603132
4-(2-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603187
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602022
4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
CID 171601890
4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
CID 171602955
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603171
4-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603479
4-(3-dibenzothiophen-1-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602365
4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (CID 171585143) is 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cccc5c4sc4ccccc45)c3)cc21.
What is the InChIKey of 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is CYSILYVYARNJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S/c1-60(45-22-9-4-10-23-45)53-30-15-13-26-49(53)50-33-32-41(37-54(50)60)46-24-11-12-25-47(46)42-34-43(48-28-17-29-52-51-27-14-16-31-57(51)63-58(48)52)36-44(35-42)56-38-55(39-18-5-2-6-19-39)61-59(62-56)40-20-7-3-8-21-40/h2-38H,1H3.
What are the key properties of 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 821.06 g/mol, XLogP of 16.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 171585143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).