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

C65H42N2S — CID 171585079

IUPAC4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccccc4-c4ccccc4)c3)cc(-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C65H42N2S/c1-5-19-43(20-6-1)52-27-13-14-28-53(52)48-37-47(45-34-36-63-57(40-45)55-30-16-18-32-62(55)68-63)38-49(39-48)61-42-60(66-64(67-61)44-21-7-2-8-22-44)46-33-35-59-56(41-46)54-29-15-17-31-58(54)65(59,50-23-9-3-10-24-50)51-25-11-4-12-26-51/h1-42H
InChIKeyYIDINCFCRJSPPY-UHFFFAOYSA-N
MW883.13 g/mol
LogP17.21
Rot. Bonds8

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

4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine (PubChem CID 171585079) has the molecular formula C65H42N2S and a molecular weight of 883.13 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
PubChem CID171585079
Molecular FormulaC65H42N2S
Molecular Weight883.13 g/mol
Exact Mass882.31
IUPAC Name4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccccc4-c4ccccc4)c3)cc(-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C65H42N2S/c1-5-19-43(20-6-1)52-27-13-14-28-53(52)48-37-47(45-34-36-63-57(40-45)55-30-16-18-32-62(55)68-63)38-49(39-48)61-42-60(66-64(67-61)44-21-7-2-8-22-44)46-33-35-59-56(41-46)54-29-15-17-31-58(54)65(59,50-23-9-3-10-24-50)51-25-11-4-12-26-51/h1-42H
InChIKeyYIDINCFCRJSPPY-UHFFFAOYSA-N
XLogP17.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.13
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999
4-(2-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602266
4-[3-(2-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171601971
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-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171603110
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585799
4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602945
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602349

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine (CID 171585079) is 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccccc4-c4ccccc4)c3)cc(-c3ccc4c(c3)-c3ccccc3C4(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine?
The InChIKey is YIDINCFCRJSPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N2S/c1-5-19-43(20-6-1)52-27-13-14-28-53(52)48-37-47(45-34-36-63-57(40-45)55-30-16-18-32-62(55)68-63)38-49(39-48)61-42-60(66-64(67-61)44-21-7-2-8-22-44)46-33-35-59-56(41-46)54-29-15-17-31-58(54)65(59,50-23-9-3-10-24-50)51-25-11-4-12-26-51/h1-42H.
What are the key properties of 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine?
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine has a molecular weight of 883.13 g/mol, XLogP of 17.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171585079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).