4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine

C54H36N2S — CID 171602038

IUPAC4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2cc(-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C54H36N2S/c1-54(41-18-9-4-10-19-41)46-22-13-21-42(36-14-5-2-6-15-36)52(46)44-30-28-40(33-47(44)54)49-34-48(55-53(56-49)38-16-7-3-8-17-38)37-26-24-35(25-27-37)39-29-31-51-45(32-39)43-20-11-12-23-50(43)57-51/h2-34H,1H3
InChIKeyVJECAGXHFIECMZ-UHFFFAOYSA-N
MW744.96 g/mol
LogP14.51
Rot. Bonds6

About 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine

4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171602038) has the molecular formula C54H36N2S and a molecular weight of 744.96 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171602038
Molecular FormulaC54H36N2S
Molecular Weight744.96 g/mol
Exact Mass744.26
IUPAC Name4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2cc(-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C54H36N2S/c1-54(41-18-9-4-10-19-41)46-22-13-21-42(36-14-5-2-6-15-36)52(46)44-30-28-40(33-47(44)54)49-34-48(55-53(56-49)38-16-7-3-8-17-38)37-26-24-35(25-27-37)39-29-31-51-45(32-39)43-20-11-12-23-50(43)57-51/h2-34H,1H3
InChIKeyVJECAGXHFIECMZ-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-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9-methyl-5,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603009
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-2-ylnaphthalen-1-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603377
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-[2,3-di(dibenzothiophen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603834
4-(4-dibenzothiophen-3-ylphenyl)-6-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603806
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171603742
4-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603602
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
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-(9-methyl-9-phenylfluoren-4-yl)-2-phenylpyrimidine
CID 171583967

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine (CID 171602038) is 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine is CC1(c2ccccc2)c2cc(-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21.
What is the InChIKey of 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is VJECAGXHFIECMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S/c1-54(41-18-9-4-10-19-41)46-22-13-21-42(36-14-5-2-6-15-36)52(46)44-30-28-40(33-47(44)54)49-34-48(55-53(56-49)38-16-7-3-8-17-38)37-26-24-35(25-27-37)39-29-31-51-45(32-39)43-20-11-12-23-50(43)57-51/h2-34H,1H3.
What are the key properties of 4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine?
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-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-2-ylphenyl)-6-(9-methyl-5,9-diphenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171602038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).