4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine

C54H36N2S — CID 171603806

IUPAC4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6ccc7c(c6)sc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C54H36N2S/c1-54(42-17-6-3-7-18-42)47-21-10-8-19-43(47)44-29-27-39(32-48(44)54)38-15-12-16-41(31-38)50-34-49(55-53(56-50)37-13-4-2-5-14-37)36-25-23-35(24-26-36)40-28-30-46-45-20-9-11-22-51(45)57-52(46)33-40/h2-34H,1H3
InChIKeyAKROIOQUTHLXLA-UHFFFAOYSA-N
MW744.96 g/mol
LogP14.51
Rot. Bonds6

About 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine

4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171603806) has the molecular formula C54H36N2S and a molecular weight of 744.96 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
PubChem CID171603806
Molecular FormulaC54H36N2S
Molecular Weight744.96 g/mol
Exact Mass744.26
IUPAC Name4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6ccc7c(c6)sc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C54H36N2S/c1-54(42-17-6-3-7-18-42)47-21-10-8-19-43(47)44-29-27-39(32-48(44)54)38-15-12-16-41(31-38)50-34-49(55-53(56-50)37-13-4-2-5-14-37)36-25-23-35(24-26-36)40-28-30-46-45-20-9-11-22-51(45)57-52(46)33-40/h2-34H,1H3
InChIKeyAKROIOQUTHLXLA-UHFFFAOYSA-N
XLogP14.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzothiophen-3-ylphenyl)-6-[3-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171602759
4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603659
4-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603479
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-naphthalen-2-ylpyrimidine
CID 171603496
4-(3-dibenzothiophen-1-ylphenyl)-6-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171602365
4-(3-dibenzothiophen-3-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603537
4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602791
4-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603602
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-(9-methyl-9-phenylfluoren-2-yl)-6-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-2-phenylpyrimidine
CID 171603078
4-[4-(4-dibenzothiophen-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377
4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171603806) is 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccc(-c6ccc7c(c6)sc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is AKROIOQUTHLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S/c1-54(42-17-6-3-7-18-42)47-21-10-8-19-43(47)44-29-27-39(32-48(44)54)38-15-12-16-41(31-38)50-34-49(55-53(56-50)37-13-4-2-5-14-37)36-25-23-35(24-26-36)40-28-30-46-45-20-9-11-22-51(45)57-52(46)33-40/h2-34H,1H3.
What are the key properties of 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 744.96 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171603806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).