4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine

C54H36N2S — CID 171602955

IUPAC4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4ccccc4)cc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5ccccc5)n4)c3)c21
InChIInChI=1S/C54H36N2S/c1-54(40-21-9-4-10-22-40)47-29-13-11-23-42(47)44-26-15-25-41(51(44)54)38-31-37(35-17-5-2-6-18-35)32-39(33-38)48-34-49(56-53(55-48)36-19-7-3-8-20-36)46-28-16-27-45-43-24-12-14-30-50(43)57-52(45)46/h2-34H,1H3
InChIKeySIEKBQIFHQSKED-UHFFFAOYSA-N
MW744.96 g/mol
LogP14.51
Rot. Bonds6

About 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine

4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine (PubChem CID 171602955) has the molecular formula C54H36N2S and a molecular weight of 744.96 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
PubChem CID171602955
Molecular FormulaC54H36N2S
Molecular Weight744.96 g/mol
Exact Mass744.26
IUPAC Name4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4ccccc4)cc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5ccccc5)n4)c3)c21
InChIInChI=1S/C54H36N2S/c1-54(40-21-9-4-10-22-40)47-29-13-11-23-42(47)44-26-15-25-41(51(44)54)38-31-37(35-17-5-2-6-18-35)32-39(33-38)48-34-49(56-53(55-48)36-19-7-3-8-20-36)46-28-16-27-45-43-24-12-14-30-50(43)57-52(45)46/h2-34H,1H3
InChIKeySIEKBQIFHQSKED-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-4-yl-5-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171585143
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171582694
4-dibenzothiophen-4-yl-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
CID 171601890
4-(3-dibenzothiophen-4-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602664
4-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603132
4-(4-dibenzothiophen-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171602385
4-(2-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603187
4-(2-dibenzothiophen-4-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603533
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171601906
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine (CID 171602955) is 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cccc(-c3cc(-c4ccccc4)cc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5ccccc5)n4)c3)c21.
What is the InChIKey of 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine?
The InChIKey is SIEKBQIFHQSKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S/c1-54(40-21-9-4-10-22-40)47-29-13-11-23-42(47)44-26-15-25-41(51(44)54)38-31-37(35-17-5-2-6-18-35)32-39(33-38)48-34-49(56-53(55-48)36-19-7-3-8-20-36)46-28-16-27-45-43-24-12-14-30-50(43)57-52(45)46/h2-34H,1H3.
What are the key properties of 4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine?
4-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-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-dibenzothiophen-4-yl-6-[3-(9-methyl-9-phenylfluoren-1-yl)-5-phenylphenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171602955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).