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

C60H38N2S2 — CID 171603834

IUPAC4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C60H38N2S2/c1-60(41-17-6-3-7-18-41)50-24-11-8-19-43(50)44-30-27-39(35-51(44)60)52-36-53(62-59(61-52)37-15-4-2-5-16-37)47-23-14-22-42(38-28-31-56-48(33-38)45-20-9-12-25-54(45)63-56)58(47)40-29-32-57-49(34-40)46-21-10-13-26-55(46)64-57/h2-36H,1H3
InChIKeyJZEYRGCAPYXYKA-UHFFFAOYSA-N
MW851.11 g/mol
LogP16.88
Rot. Bonds6

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

4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171603834) has the molecular formula C60H38N2S2 and a molecular weight of 851.11 g/mol. Its IUPAC name is 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171603834
Molecular FormulaC60H38N2S2
Molecular Weight851.11 g/mol
Exact Mass850.25
IUPAC Name4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C60H38N2S2/c1-60(41-17-6-3-7-18-41)50-24-11-8-19-43(50)44-30-27-39(35-51(44)60)52-36-53(62-59(61-52)37-15-4-2-5-16-37)47-23-14-22-42(38-28-31-56-48(33-38)45-20-9-12-25-54(45)63-56)58(47)40-29-32-57-49(34-40)46-21-10-13-26-55(46)64-57/h2-36H,1H3
InChIKeyJZEYRGCAPYXYKA-UHFFFAOYSA-N
XLogP16.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.11
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602038
4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602791
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603009
4-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603479
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603659
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171583967

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171603834) is 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5ccc6sc7ccccc7c6c5)c4-c4ccc5sc6ccccc6c5c4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is JZEYRGCAPYXYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S2/c1-60(41-17-6-3-7-18-41)50-24-11-8-19-43(50)44-30-27-39(35-51(44)60)52-36-53(62-59(61-52)37-15-4-2-5-16-37)47-23-14-22-42(38-28-31-56-48(33-38)45-20-9-12-25-54(45)63-56)58(47)40-29-32-57-49(34-40)46-21-10-13-26-55(46)64-57/h2-36H,1H3.
What are the key properties of 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 851.11 g/mol, XLogP of 16.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171603834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).