4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C302H182N12S12 — CID 167551235

IUPAC4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6c(c5)sc5ccccc56)cc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc5c(c4)sc4ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3cccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3cc(-c4cccc5sc6ccccc6c45)cc(-c4cccc5sc6ccccc6c45)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4cccc5sc6ccccc6c45)cc(-c4cccc5sc6ccccc6c45)c3)cc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C52H32N2S2.5C50H30N2S2/c1-3-11-33(12-4-1)34-19-21-35(22-20-34)46-32-47(54-52(53-46)36-13-5-2-6-14-36)41-28-39(37-23-25-44-42-15-7-9-17-48(42)55-50(44)30-37)27-40(29-41)38-24-26-45-43-16-8-10-18-49(43)56-51(45)31-38;1-2-14-32(15-3-1)50-51-42(30-43(52-50)39-22-10-16-31-13-4-5-17-36(31)39)35-28-33(37-20-11-25-46-48(37)40-18-6-8-23-44(40)53-46)27-34(29-35)38-21-12-26-47-49(38)41-19-7-9-24-45(41)54-47;1-2-13-32(14-3-1)50-51-42(34-25-24-31-12-4-5-15-33(31)26-34)30-43(52-50)37-28-35(38-18-10-22-46-48(38)40-16-6-8-20-44(40)53-46)27-36(29-37)39-19-11-23-47-49(39)41-17-7-9-21-45(41)54-47;1-2-12-32(13-3-1)50-51-44(30-45(52-50)39-18-10-14-31-11-4-5-15-38(31)39)37-26-35(33-21-23-48-42(28-33)40-16-6-8-19-46(40)53-48)25-36(27-37)34-22-24-49-43(29-34)41-17-7-9-20-47(41)54-49;1-2-11-32(12-3-1)50-51-44(36-19-18-31-10-4-5-13-33(31)24-36)30-45(52-50)39-26-37(34-20-22-48-42(28-34)40-14-6-8-16-46(40)53-48)25-38(27-39)35-21-23-49-43(29-35)41-15-7-9-17-47(41)54-49;1-2-11-32(12-3-1)50-51-44(36-19-18-31-10-4-5-13-33(31)24-36)30-45(52-50)39-26-37(34-20-22-42-40-14-6-8-16-46(40)53-48(42)28-34)25-38(27-39)35-21-23-43-41-15-7-9-17-47(41)54-49(43)29-35/h1-32H;5*1-30H
InChIKeyCKUBICJXCKIRCA-UHFFFAOYSA-N
MW4363.67 g/mol
LogP88.72
Rot. Bonds31

About 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 167551235) has the molecular formula C302H182N12S12 and a molecular weight of 4363.67 g/mol. Its IUPAC name is 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID167551235
Molecular FormulaC302H182N12S12
Molecular Weight4363.67 g/mol
Exact Mass4359.13
IUPAC Name4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6c(c5)sc5ccccc56)cc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc5c(c4)sc4ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3cccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3cc(-c4cccc5sc6ccccc6c45)cc(-c4cccc5sc6ccccc6c45)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4cccc5sc6ccccc6c45)cc(-c4cccc5sc6ccccc6c45)c3)cc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C52H32N2S2.5C50H30N2S2/c1-3-11-33(12-4-1)34-19-21-35(22-20-34)46-32-47(54-52(53-46)36-13-5-2-6-14-36)41-28-39(37-23-25-44-42-15-7-9-17-48(42)55-50(44)30-37)27-40(29-41)38-24-26-45-43-16-8-10-18-49(43)56-51(45)31-38;1-2-14-32(15-3-1)50-51-42(30-43(52-50)39-22-10-16-31-13-4-5-17-36(31)39)35-28-33(37-20-11-25-46-48(37)40-18-6-8-23-44(40)53-46)27-34(29-35)38-21-12-26-47-49(38)41-19-7-9-24-45(41)54-47;1-2-13-32(14-3-1)50-51-42(34-25-24-31-12-4-5-15-33(31)26-34)30-43(52-50)37-28-35(38-18-10-22-46-48(38)40-16-6-8-20-44(40)53-46)27-36(29-37)39-19-11-23-47-49(39)41-17-7-9-21-45(41)54-47;1-2-12-32(13-3-1)50-51-44(30-45(52-50)39-18-10-14-31-11-4-5-15-38(31)39)37-26-35(33-21-23-48-42(28-33)40-16-6-8-19-46(40)53-48)25-36(27-37)34-22-24-49-43(29-34)41-17-7-9-20-47(41)54-49;1-2-11-32(12-3-1)50-51-44(36-19-18-31-10-4-5-13-33(31)24-36)30-45(52-50)39-26-37(34-20-22-48-42(28-34)40-14-6-8-16-46(40)53-48)25-38(27-39)35-21-23-49-43(29-35)41-15-7-9-17-47(41)54-49;1-2-11-32(12-3-1)50-51-44(36-19-18-31-10-4-5-13-33(31)24-36)30-45(52-50)39-26-37(34-20-22-42-40-14-6-8-16-46(40)53-48(42)28-34)25-38(27-39)35-21-23-43-41-15-7-9-17-47(41)54-49(43)29-35/h1-32H;5*1-30H
InChIKeyCKUBICJXCKIRCA-UHFFFAOYSA-N
XLogP88.72
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms326
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004363.67
LogP ≤ 588.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 167551235) is 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6c(c5)sc5ccccc56)cc(-c5ccc6c(c5)sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc5c(c4)sc4ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3cccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3cc(-c4cccc5sc6ccccc6c45)cc(-c4cccc5sc6ccccc6c45)c3)cc(-c3ccc4ccccc4c3)n2)cc1.c1ccc(-c2nc(-c3cc(-c4cccc5sc6ccccc6c45)cc(-c4cccc5sc6ccccc6c45)c3)cc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is CKUBICJXCKIRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S2.5C50H30N2S2/c1-3-11-33(12-4-1)34-19-21-35(22-20-34)46-32-47(54-52(53-46)36-13-5-2-6-14-36)41-28-39(37-23-25-44-42-15-7-9-17-48(42)55-50(44)30-37)27-40(29-41)38-24-26-45-43-16-8-10-18-49(43)56-51(45)31-38;1-2-14-32(15-3-1)50-51-42(30-43(52-50)39-22-10-16-31-13-4-5-17-36(31)39)35-28-33(37-20-11-25-46-48(37)40-18-6-8-23-44(40)53-46)27-34(29-35)38-21-12-26-47-49(38)41-19-7-9-24-45(41)54-47;1-2-13-32(14-3-1)50-51-42(34-25-24-31-12-4-5-15-33(31)26-34)30-43(52-50)37-28-35(38-18-10-22-46-48(38)40-16-6-8-20-44(40)53-46)27-36(29-37)39-19-11-23-47-49(39)41-17-7-9-21-45(41)54-47;1-2-12-32(13-3-1)50-51-44(30-45(52-50)39-18-10-14-31-11-4-5-15-38(31)39)37-26-35(33-21-23-48-42(28-33)40-16-6-8-19-46(40)53-48)25-36(27-37)34-22-24-49-43(29-34)41-17-7-9-20-47(41)54-49;1-2-11-32(12-3-1)50-51-44(36-19-18-31-10-4-5-13-33(31)24-36)30-45(52-50)39-26-37(34-20-22-48-42(28-34)40-14-6-8-16-46(40)53-48)25-38(27-39)35-21-23-49-43(29-35)41-15-7-9-17-47(41)54-49;1-2-11-32(12-3-1)50-51-44(36-19-18-31-10-4-5-13-33(31)24-36)30-45(52-50)39-26-37(34-20-22-42-40-14-6-8-16-46(40)53-48(42)28-34)25-38(27-39)35-21-23-43-41-15-7-9-17-47(41)54-49(43)29-35/h1-32H;5*1-30H.
What are the key properties of 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 4363.67 g/mol, XLogP of 88.72, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-1-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-3-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167551235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).