4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine

C57H36N2S — CID 171603591

IUPAC4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc(-c5cccc6ccccc56)n4)cccc32)cc1
InChIInChI=1S/C57H36N2S/c1-3-18-40(19-4-1)57(41-20-5-2-6-21-41)49-29-11-9-24-47(49)54-48(28-15-30-50(54)57)52-36-51(58-56(59-52)46-27-13-17-37-16-7-8-22-42(37)46)39-34-32-38(33-35-39)43-25-14-26-45-44-23-10-12-31-53(44)60-55(43)45/h1-36H
InChIKeyOCWYRWBLTJDJHH-UHFFFAOYSA-N
MW781.00 g/mol
LogP15.03
Rot. Bonds6

About 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine

4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine (PubChem CID 171603591) has the molecular formula C57H36N2S and a molecular weight of 781.00 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
PubChem CID171603591
Molecular FormulaC57H36N2S
Molecular Weight781.00 g/mol
Exact Mass780.26
IUPAC Name4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc(-c5cccc6ccccc56)n4)cccc32)cc1
InChIInChI=1S/C57H36N2S/c1-3-18-40(19-4-1)57(41-20-5-2-6-21-41)49-29-11-9-24-47(49)54-48(28-15-30-50(54)57)52-36-51(58-56(59-52)46-27-13-17-37-16-7-8-22-42(37)46)39-34-32-38(33-35-39)43-25-14-26-45-44-23-10-12-31-53(44)60-55(43)45/h1-36H
InChIKeyOCWYRWBLTJDJHH-UHFFFAOYSA-N
XLogP15.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603309
2,4-di(dibenzothiophen-4-yl)-6-(9,9-diphenylfluoren-4-yl)pyrimidine
CID 167349336
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-2-yl)-2-naphthalen-1-ylpyrimidine
CID 171602008
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356601
4-dibenzothiophen-4-yl-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603284
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171582961
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-diphenylfluoren-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 167638600
4-(4-dibenzothiophen-1-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171603974
4-dibenzothiophen-2-yl-2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168777612
2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167603616
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine (CID 171603591) is 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc(-c5cccc6ccccc56)n4)cccc32)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine?
The InChIKey is OCWYRWBLTJDJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2S/c1-3-18-40(19-4-1)57(41-20-5-2-6-21-41)49-29-11-9-24-47(49)54-48(28-15-30-50(54)57)52-36-51(58-56(59-52)46-27-13-17-37-16-7-8-22-42(37)46)39-34-32-38(33-35-39)43-25-14-26-45-44-23-10-12-31-53(44)60-55(43)45/h1-36H.
What are the key properties of 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine?
4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine has a molecular weight of 781.00 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-4-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-naphthalen-1-ylpyrimidine is sourced from PubChem (CID 171603591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).