4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine

C56H34N2S — CID 130355621

IUPAC4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4)cc(-c4cccc5sc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C56H34N2S/c1-3-13-35(14-4-1)37-25-27-38(28-26-37)56-57-50(34-51(58-56)48-22-12-24-53-55(48)49-19-9-10-23-52(49)59-53)41-32-39(36-15-5-2-6-16-36)31-40(33-41)42-29-30-47-44-18-8-7-17-43(44)46-21-11-20-45(42)54(46)47/h1-34H
InChIKeyDAKHEXXMWRFLIB-UHFFFAOYSA-N
MW766.97 g/mol
LogP15.65
Rot. Bonds6

About 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine

4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine (PubChem CID 130355621) has the molecular formula C56H34N2S and a molecular weight of 766.97 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
PubChem CID130355621
Molecular FormulaC56H34N2S
Molecular Weight766.97 g/mol
Exact Mass766.24
IUPAC Name4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4)cc(-c4cccc5sc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C56H34N2S/c1-3-13-35(14-4-1)37-25-27-38(28-26-37)56-57-50(34-51(58-56)48-22-12-24-53-55(48)49-19-9-10-23-52(49)59-53)41-32-39(36-15-5-2-6-16-36)31-40(33-41)42-29-30-47-44-18-8-7-17-43(44)46-21-11-20-45(42)54(46)47/h1-34H
InChIKeyDAKHEXXMWRFLIB-UHFFFAOYSA-N
XLogP15.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.97
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine 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-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-(2-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 171582612
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
4-dibenzothiophen-1-yl-6-(3,5-diphenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288145
4-[2-(3-fluoranthen-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 170003223
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
4-dibenzothiophen-1-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
CID 167411697
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-[2-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 170003546
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine (CID 130355621) is 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)c4)cc(-c4cccc5sc6ccccc6c45)n3)cc2)cc1.
What is the InChIKey of 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine?
The InChIKey is DAKHEXXMWRFLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2S/c1-3-13-35(14-4-1)37-25-27-38(28-26-37)56-57-50(34-51(58-56)48-22-12-24-53-55(48)49-19-9-10-23-52(49)59-53)41-32-39(36-15-5-2-6-16-36)31-40(33-41)42-29-30-47-44-18-8-7-17-43(44)46-21-11-20-45(42)54(46)47/h1-34H.
What are the key properties of 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine?
4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine has a molecular weight of 766.97 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 130355621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).