4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine

C58H38N2S — CID 171603377

IUPAC4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)c6ccccc56)cc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C58H38N2S/c1-58(42-16-6-3-7-17-42)51-22-12-10-20-47(51)48-30-28-41(35-52(48)58)54-36-53(59-57(60-54)39-14-4-2-5-15-39)38-26-24-37(25-27-38)43-31-32-44(46-19-9-8-18-45(43)46)40-29-33-56-50(34-40)49-21-11-13-23-55(49)61-56/h2-36H,1H3
InChIKeyFSVNYVLFPUABHK-UHFFFAOYSA-N
MW795.02 g/mol
LogP15.67
Rot. Bonds6

About 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine

4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171603377) has the molecular formula C58H38N2S and a molecular weight of 795.02 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171603377
Molecular FormulaC58H38N2S
Molecular Weight795.02 g/mol
Exact Mass794.28
IUPAC Name4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)c6ccccc56)cc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C58H38N2S/c1-58(42-16-6-3-7-17-42)51-22-12-10-20-47(51)48-30-28-41(35-52(48)58)54-36-53(59-57(60-54)39-14-4-2-5-15-39)38-26-24-37(25-27-38)43-31-32-44(46-19-9-8-18-45(43)46)40-29-33-56-50(34-40)49-21-11-13-23-55(49)61-56/h2-36H,1H3
InChIKeyFSVNYVLFPUABHK-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-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603479
4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602791
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603834
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602038
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603659
4-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603602
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603009

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171603377) is 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6ccc7sc8ccccc8c7c6)c6ccccc56)cc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is FSVNYVLFPUABHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S/c1-58(42-16-6-3-7-17-42)51-22-12-10-20-47(51)48-30-28-41(35-52(48)58)54-36-53(59-57(60-54)39-14-4-2-5-15-39)38-26-24-37(25-27-38)43-31-32-44(46-19-9-8-18-45(43)46)40-29-33-56-50(34-40)49-21-11-13-23-55(49)61-56/h2-36H,1H3.
What are the key properties of 4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine?
4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-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-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171603377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).