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

C54H36N2S — CID 171601906

IUPAC4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3ccccc3-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C54H36N2S/c1-54(39-17-6-3-7-18-39)47-25-12-10-20-41(47)45-24-14-23-44(52(45)54)40-19-8-9-21-42(40)49-34-48(55-53(56-49)37-15-4-2-5-16-37)36-29-27-35(28-30-36)38-31-32-51-46(33-38)43-22-11-13-26-50(43)57-51/h2-34H,1H3
InChIKeyRQSIIFGKIZCECP-UHFFFAOYSA-N
MW744.96 g/mol
LogP14.51
Rot. Bonds6

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

4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171601906) has the molecular formula C54H36N2S and a molecular weight of 744.96 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
PubChem CID171601906
Molecular FormulaC54H36N2S
Molecular Weight744.96 g/mol
Exact Mass744.26
IUPAC Name4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(c2ccccc2)c2ccccc2-c2cccc(-c3ccccc3-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)c21
InChIInChI=1S/C54H36N2S/c1-54(39-17-6-3-7-18-39)47-25-12-10-20-41(47)45-24-14-23-44(52(45)54)40-19-8-9-21-42(40)49-34-48(55-53(56-49)37-15-4-2-5-16-37)36-29-27-35(28-30-36)38-31-32-51-46(33-38)43-22-11-13-26-50(43)57-51/h2-34H,1H3
InChIKeyRQSIIFGKIZCECP-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-2-ylphenyl)-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171602385
4-dibenzothiophen-2-yl-6-[4-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171602136
4-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-1-yl)-2-phenylpyrimidine
CID 171582694
4-dibenzothiophen-2-yl-6-[2-[4-(9-methylfluoren-9-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 171603452
4-[3-dibenzothiophen-2-yl-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171583096
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-(3-dibenzothiophen-2-ylphenyl)-6-[3-(9-methylfluoren-9-yl)phenyl]-2-phenylpyrimidine
CID 171603184
4-dibenzothiophen-2-yl-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171602877
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[2-(9,9-dimethylfluoren-1-yl)phenyl]-2-phenylpyrimidine
CID 171583404
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171603115
4-(2-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171602266

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine (CID 171601906) is 4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine is CC1(c2ccccc2)c2ccccc2-c2cccc(-c3ccccc3-c3cc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)nc(-c4ccccc4)n3)c21.
What is the InChIKey of 4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is RQSIIFGKIZCECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S/c1-54(39-17-6-3-7-18-39)47-25-12-10-20-41(47)45-24-14-23-44(52(45)54)40-19-8-9-21-42(40)49-34-48(55-53(56-49)37-15-4-2-5-16-37)36-29-27-35(28-30-36)38-31-32-51-46(33-38)43-22-11-13-26-50(43)57-51/h2-34H,1H3.
What are the key properties of 4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine?
4-(4-dibenzothiophen-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-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-2-ylphenyl)-6-[2-(9-methyl-9-phenylfluoren-1-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171601906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).