4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine

C59H40N2S — CID 176794866

IUPAC4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cccc21
InChIInChI=1S/C59H40N2S/c1-59(2)51-27-14-24-45(56(51)50-34-40-17-6-7-18-41(40)35-52(50)59)42-19-12-20-43(33-42)53-36-54(61-58(60-53)39-15-4-3-5-16-39)47-22-9-8-21-44(47)37-29-31-38(32-30-37)46-25-13-26-49-48-23-10-11-28-55(48)62-57(46)49/h3-36H,1-2H3
InChIKeyHFJDIPHYYRAAFQ-UHFFFAOYSA-N
MW809.05 g/mol
LogP16.31
Rot. Bonds6

About 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine

4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 176794866) has the molecular formula C59H40N2S and a molecular weight of 809.05 g/mol. Its IUPAC name is 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
PubChem CID176794866
Molecular FormulaC59H40N2S
Molecular Weight809.05 g/mol
Exact Mass808.29
IUPAC Name4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cccc21
InChIInChI=1S/C59H40N2S/c1-59(2)51-27-14-24-45(56(51)50-34-40-17-6-7-18-41(40)35-52(50)59)42-19-12-20-43(33-42)53-36-54(61-58(60-53)39-15-4-3-5-16-39)47-22-9-8-21-44(47)37-29-31-38(32-30-37)46-25-13-26-49-48-23-10-11-28-55(48)62-57(46)49/h3-36H,1-2H3
InChIKeyHFJDIPHYYRAAFQ-UHFFFAOYSA-N
XLogP16.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.05
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585779
4-(2-dibenzothiophen-3-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793358
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585532
4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171583842
4-dibenzothiophen-2-yl-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795389
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793431
4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794507
4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585418
4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794688
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794513
4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793566
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 176794866) is 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(-c4cc(-c5ccccc5-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc(-c5ccccc5)n4)c3)cccc21.
What is the InChIKey of 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is HFJDIPHYYRAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2S/c1-59(2)51-27-14-24-45(56(51)50-34-40-17-6-7-18-41(40)35-52(50)59)42-19-12-20-43(33-42)53-36-54(61-58(60-53)39-15-4-3-5-16-39)47-22-9-8-21-44(47)37-29-31-38(32-30-37)46-25-13-26-49-48-23-10-11-28-55(48)62-57(46)49/h3-36H,1-2H3.
What are the key properties of 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 809.05 g/mol, XLogP of 16.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 176794866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).