4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine

C65H40N2S2 — CID 171603171

IUPAC4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
InChIInChI=1S/C65H40N2S2/c1-4-18-41(19-5-1)64-66-58(42-34-35-51-50-24-10-13-31-56(50)65(57(51)39-42,46-20-6-2-7-21-46)47-22-8-3-9-23-47)40-59(67-64)45-37-43(48-27-16-29-54-52-25-11-14-32-60(52)68-62(48)54)36-44(38-45)49-28-17-30-55-53-26-12-15-33-61(53)69-63(49)55/h1-40H
InChIKeyFKZXPOHABPXYJN-UHFFFAOYSA-N
MW913.18 g/mol
LogP17.91
Rot. Bonds7

About 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine

4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171603171) has the molecular formula C65H40N2S2 and a molecular weight of 913.18 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171603171
Molecular FormulaC65H40N2S2
Molecular Weight913.18 g/mol
Exact Mass912.26
IUPAC Name4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1
InChIInChI=1S/C65H40N2S2/c1-4-18-41(19-5-1)64-66-58(42-34-35-51-50-24-10-13-31-56(50)65(57(51)39-42,46-20-6-2-7-21-46)47-22-8-3-9-23-47)40-59(67-64)45-37-43(48-27-16-29-54-52-25-11-14-32-60(52)68-62(48)54)36-44(38-45)49-28-17-30-55-53-26-12-15-33-61(53)69-63(49)55/h1-40H
InChIKeyFKZXPOHABPXYJN-UHFFFAOYSA-N
XLogP17.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.18
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166024839
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171582961
4-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602842
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603972
4-[3-dibenzothiophen-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171585143
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602008
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585799
2-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145377395
4-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-6-[2-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602824
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine (CID 171603171) is 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)n2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is FKZXPOHABPXYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H40N2S2/c1-4-18-41(19-5-1)64-66-58(42-34-35-51-50-24-10-13-31-56(50)65(57(51)39-42,46-20-6-2-7-21-46)47-22-8-3-9-23-47)40-59(67-64)45-37-43(48-27-16-29-54-52-25-11-14-32-60(52)68-62(48)54)36-44(38-45)49-28-17-30-55-53-26-12-15-33-61(53)69-63(49)55/h1-40H.
What are the key properties of 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 913.18 g/mol, XLogP of 17.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171603171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).