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

C46H30N2S — CID 171585066

IUPAC4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H30N2S/c1-4-14-31(15-5-1)35-26-36(34-24-25-40-39-21-12-13-23-44(39)49-45(40)29-34)28-37(27-35)43-30-42(33-18-8-3-9-19-33)47-46(48-43)41-22-11-10-20-38(41)32-16-6-2-7-17-32/h1-30H
InChIKeyXWKIXMMGRSEMBP-UHFFFAOYSA-N
MW642.83 g/mol
LogP12.85
Rot. Bonds6

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

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine (PubChem CID 171585066) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
PubChem CID171585066
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H30N2S/c1-4-14-31(15-5-1)35-26-36(34-24-25-40-39-21-12-13-23-44(39)49-45(40)29-34)28-37(27-35)43-30-42(33-18-8-3-9-19-33)47-46(48-43)41-22-11-10-20-38(41)32-16-6-2-7-17-32/h1-30H
InChIKeyXWKIXMMGRSEMBP-UHFFFAOYSA-N
XLogP12.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
4-[3-dibenzothiophen-3-yl-5-(4-phenylnaphthalen-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 171584218
2-(3-dibenzothiophen-3-ylphenyl)-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942654
2-[4-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942425
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171582809
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine (CID 171585066) is 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine?
The InChIKey is XWKIXMMGRSEMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-4-14-31(15-5-1)35-26-36(34-24-25-40-39-21-12-13-23-44(39)49-45(40)29-34)28-37(27-35)43-30-42(33-18-8-3-9-19-33)47-46(48-43)41-22-11-10-20-38(41)32-16-6-2-7-17-32/h1-30H.
What are the key properties of 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine?
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine has a molecular weight of 642.83 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 171585066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).