4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine

C60H40N2S — CID 171583096

IUPAC4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)ccc21
InChIInChI=1S/C60H40N2S/c1-60(48-22-9-4-10-23-48)53-26-13-11-24-49(53)51-36-43(28-30-54(51)60)41-20-15-21-42(32-41)45-33-46(44-29-31-58-52(37-44)50-25-12-14-27-57(50)63-58)35-47(34-45)56-38-55(39-16-5-2-6-17-39)61-59(62-56)40-18-7-3-8-19-40/h2-38H,1H3
InChIKeyHDYWSDQSZJTIGM-UHFFFAOYSA-N
MW821.06 g/mol
LogP16.18
Rot. Bonds7

About 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine

4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 171583096) has the molecular formula C60H40N2S and a molecular weight of 821.06 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
PubChem CID171583096
Molecular FormulaC60H40N2S
Molecular Weight821.06 g/mol
Exact Mass820.29
IUPAC Name4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)ccc21
InChIInChI=1S/C60H40N2S/c1-60(48-22-9-4-10-23-48)53-26-13-11-24-49(53)51-36-43(28-30-54(51)60)41-20-15-21-42(32-41)45-33-46(44-29-31-58-52(37-44)50-25-12-14-27-57(50)63-58)35-47(34-45)56-38-55(39-16-5-2-6-17-39)61-59(62-56)40-18-7-3-8-19-40/h2-38H,1H3
InChIKeyHDYWSDQSZJTIGM-UHFFFAOYSA-N
XLogP16.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.06
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171582694
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-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171602385
4-[4-(6-dibenzothiophen-2-ylnaphthalen-2-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602791
4-(2-dibenzothiophen-2-ylphenyl)-6-[3-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171601999
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171601906
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9,9-diphenylfluoren-3-yl)-2-phenylpyrimidine
CID 171585079
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603659
4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602664

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine (CID 171583096) is 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cc(-c3cccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)ccc21.
What is the InChIKey of 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
The InChIKey is HDYWSDQSZJTIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S/c1-60(48-22-9-4-10-23-48)53-26-13-11-24-49(53)51-36-43(28-30-54(51)60)41-20-15-21-42(32-41)45-33-46(44-29-31-58-52(37-44)50-25-12-14-27-57(50)63-58)35-47(34-45)56-38-55(39-16-5-2-6-17-39)61-59(62-56)40-18-7-3-8-19-40/h2-38H,1H3.
What are the key properties of 4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine?
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 821.06 g/mol, XLogP of 16.18, 7 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-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 171583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).