4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine

C53H34N2S — CID 171603110

IUPAC4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c3)cc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-3-15-35(16-4-1)52-54-48(34-49(55-52)39-29-30-51-45(33-39)44-25-9-12-28-50(44)56-51)38-19-13-17-36(31-38)37-18-14-22-41(32-37)53(40-20-5-2-6-21-40)46-26-10-7-23-42(46)43-24-8-11-27-47(43)53/h1-34H
InChIKeyHKCAYGRTWZGTMW-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.88
Rot. Bonds6

About 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine

4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine (PubChem CID 171603110) has the molecular formula C53H34N2S and a molecular weight of 730.94 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
PubChem CID171603110
Molecular FormulaC53H34N2S
Molecular Weight730.94 g/mol
Exact Mass730.24
IUPAC Name4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c3)cc(-c3ccc4sc5ccccc5c4c3)n2)cc1
InChIInChI=1S/C53H34N2S/c1-3-15-35(16-4-1)52-54-48(34-49(55-52)39-29-30-51-45(33-39)44-25-9-12-28-50(44)56-51)38-19-13-17-36(31-38)37-18-14-22-41(32-37)53(40-20-5-2-6-21-40)46-26-10-7-23-42(46)43-24-8-11-27-47(43)53/h1-34H
InChIKeyHKCAYGRTWZGTMW-UHFFFAOYSA-N
XLogP13.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-2-yl-2-phenyl-6-[2-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 171602945
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-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidine
CID 171603562
4-dibenzothiophen-2-yl-6-[3-(9,9-diphenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602349
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585799
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171585079
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
2-[4-[3-[4-(9-dibenzothiophen-2-ylfluoren-9-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146581823

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine (CID 171603110) is 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c3)cc(-c3ccc4sc5ccccc5c4c3)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
The InChIKey is HKCAYGRTWZGTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2S/c1-3-15-35(16-4-1)52-54-48(34-49(55-52)39-29-30-51-45(33-39)44-25-9-12-28-50(44)56-51)38-19-13-17-36(31-38)37-18-14-22-41(32-37)53(40-20-5-2-6-21-40)46-26-10-7-23-42(46)43-24-8-11-27-47(43)53/h1-34H.
What are the key properties of 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?
4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine has a molecular weight of 730.94 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-2-phenyl-6-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 171603110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).