4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine

C60H38N2OS — CID 171602022

IUPAC4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5cccc6c5oc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C60H38N2OS/c1-60(42-18-6-3-7-19-42)51-27-11-8-20-45(51)46-31-30-38(35-52(46)60)53-36-54(62-59(61-53)37-16-4-2-5-17-37)41-33-39(43-23-14-25-49-47-21-9-12-28-55(47)63-57(43)49)32-40(34-41)44-24-15-26-50-48-22-10-13-29-56(48)64-58(44)50/h2-36H,1H3
InChIKeyHDJAVKPZRYASLN-UHFFFAOYSA-N
MW835.04 g/mol
LogP16.41
Rot. Bonds6

About 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine

4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171602022) has the molecular formula C60H38N2OS and a molecular weight of 835.04 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171602022
Molecular FormulaC60H38N2OS
Molecular Weight835.04 g/mol
Exact Mass834.27
IUPAC Name4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5cccc6c5oc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C60H38N2OS/c1-60(42-18-6-3-7-19-42)51-27-11-8-20-45(51)46-31-30-38(35-52(46)60)53-36-54(62-59(61-53)37-16-4-2-5-17-37)41-33-39(43-23-14-25-49-47-21-9-12-28-55(47)63-57(43)49)32-40(34-41)44-24-15-26-50-48-22-10-13-29-56(48)64-58(44)50/h2-36H,1H3
InChIKeyHDJAVKPZRYASLN-UHFFFAOYSA-N
XLogP16.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.04
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171585143
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-(2-dibenzofuran-4-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171582779
4-(3-dibenzofuran-4-yl-5-phenylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171602480
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171603888
4-(4-dibenzofuran-4-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171601900
4-(4-dibenzofuran-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171601974
4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
CID 171601890
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
4-[3-dibenzofuran-4-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171584672

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171602022) is 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4cc(-c5cccc6c5oc5ccccc56)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is HDJAVKPZRYASLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2OS/c1-60(42-18-6-3-7-19-42)51-27-11-8-20-45(51)46-31-30-38(35-52(46)60)53-36-54(62-59(61-53)37-16-4-2-5-17-37)41-33-39(43-23-14-25-49-47-21-9-12-28-55(47)63-57(43)49)32-40(34-41)44-24-15-26-50-48-22-10-13-29-56(48)64-58(44)50/h2-36H,1H3.
What are the key properties of 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 835.04 g/mol, XLogP of 16.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzofuran-4-yl-5-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171602022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).