2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine

C53H32N2S2 — CID 167349336

IUPAC2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)cccc32)cc1
InChIInChI=1S/C53H32N2S2/c1-3-16-33(17-4-1)53(34-18-5-2-6-19-34)43-28-10-7-22-39(43)49-40(25-15-29-44(49)53)45-32-46(41-26-13-23-37-35-20-8-11-30-47(35)56-50(37)41)55-52(54-45)42-27-14-24-38-36-21-9-12-31-48(36)57-51(38)42/h1-32H
InChIKeyQZPZKPULVOHJGB-UHFFFAOYSA-N
MW760.99 g/mol
LogP14.58
Rot. Bonds5

About 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine

2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine (PubChem CID 167349336) has the molecular formula C53H32N2S2 and a molecular weight of 760.99 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine.

Molecular Properties

Compound Name2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
PubChem CID167349336
Molecular FormulaC53H32N2S2
Molecular Weight760.99 g/mol
Exact Mass760.20
IUPAC Name2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)cccc32)cc1
InChIInChI=1S/C53H32N2S2/c1-3-16-33(17-4-1)53(34-18-5-2-6-19-34)43-28-10-7-22-39(43)49-40(25-15-29-44(49)53)45-32-46(41-26-13-23-37-35-20-8-11-30-47(35)56-50(37)41)55-52(54-45)42-27-14-24-38-36-21-9-12-31-48(36)57-51(38)42/h1-32H
InChIKeyQZPZKPULVOHJGB-UHFFFAOYSA-N
XLogP14.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.99
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
CID 171603591
4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171582961
2-dibenzothiophen-4-yl-4-[2-(4-phenylphenyl)phenyl]-6-(7,9,9-triphenylfluoren-4-yl)-1,3,5-triazine
CID 167349621
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602008
2-dibenzothiophen-4-yl-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 163760786
2-dibenzofuran-1-yl-4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 167349773
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
9-[2-[4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167276198
4-dibenzothiophen-4-yl-2-(9,9-diphenylfluoren-2-yl)-6-(2,4-diphenylphenyl)pyrimidine
CID 167348948

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine?
The IUPAC name of 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine (CID 167349336) is 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine.
What is the SMILES notation for 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine?
The canonical SMILES for 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cccc6c5sc5ccccc56)n4)cccc32)cc1.
What is the InChIKey of 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine?
The InChIKey is QZPZKPULVOHJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2S2/c1-3-16-33(17-4-1)53(34-18-5-2-6-19-34)43-28-10-7-22-39(43)49-40(25-15-29-44(49)53)45-32-46(41-26-13-23-37-35-20-8-11-30-47(35)56-50(37)41)55-52(54-45)42-27-14-24-38-36-21-9-12-31-48(36)57-51(38)42/h1-32H.
What are the key properties of 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine?
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine has a molecular weight of 760.99 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine is sourced from PubChem (CID 167349336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).