4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine

C58H38N2S — CID 171583967

IUPAC4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5cccc6ccccc56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C58H38N2S/c1-58(43-20-6-3-7-21-43)50-27-12-10-24-47(50)56-48(26-15-28-51(56)58)53-36-52(59-57(60-53)38-17-4-2-5-18-38)42-33-40(32-41(34-42)45-25-14-19-37-16-8-9-22-44(37)45)39-30-31-55-49(35-39)46-23-11-13-29-54(46)61-55/h2-36H,1H3
InChIKeyAIMMHPOXRYKGRE-UHFFFAOYSA-N
MW795.02 g/mol
LogP15.67
Rot. Bonds6

About 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine

4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine (PubChem CID 171583967) has the molecular formula C58H38N2S and a molecular weight of 795.02 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
PubChem CID171583967
Molecular FormulaC58H38N2S
Molecular Weight795.02 g/mol
Exact Mass794.28
IUPAC Name4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5cccc6ccccc56)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C58H38N2S/c1-58(43-20-6-3-7-21-43)50-27-12-10-24-47(50)56-48(26-15-28-51(56)58)53-36-52(59-57(60-53)38-17-4-2-5-18-38)42-33-40(32-41(34-42)45-25-14-19-37-16-8-9-22-44(37)45)39-30-31-55-49(35-39)46-23-11-13-29-54(46)61-55/h2-36H,1H3
InChIKeyAIMMHPOXRYKGRE-UHFFFAOYSA-N
XLogP15.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171582694
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171584076
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603009
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602038
4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603834
4-(9-methyl-9-phenylfluoren-4-yl)-2-phenyl-6-[3-(9-phenylnaphtho[2,3-b][1]benzothiol-2-yl)phenyl]pyrimidine
CID 171602324
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795066
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171602385

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine (CID 171583967) is 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2c(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5cccc6ccccc56)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is AIMMHPOXRYKGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S/c1-58(43-20-6-3-7-21-43)50-27-12-10-24-47(50)56-48(26-15-28-51(56)58)53-36-52(59-57(60-53)38-17-4-2-5-18-38)42-33-40(32-41(34-42)45-25-14-19-37-16-8-9-22-44(37)45)39-30-31-55-49(35-39)46-23-11-13-29-54(46)61-55/h2-36H,1H3.
What are the key properties of 4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine?
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 795.02 g/mol, XLogP of 15.67, 6 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-naphthalen-1-ylphenyl)-6-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171583967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).