2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C51H31N3OS — CID 155078564

IUPAC2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)44-30-45(35-23-19-32(20-24-35)37-12-9-29-52-31-37)54-51(53-44)36-25-21-33(22-26-36)38-27-28-40(48-43-14-4-6-17-46(43)55-49(38)48)42-16-8-15-41-39-13-5-7-18-47(39)56-50(41)42/h1-31H
InChIKeyLMPIFUAZMKPEKB-UHFFFAOYSA-N
MW733.90 g/mol
LogP14.14
Rot. Bonds6

About 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 155078564) has the molecular formula C51H31N3OS and a molecular weight of 733.90 g/mol. Its IUPAC name is 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID155078564
Molecular FormulaC51H31N3OS
Molecular Weight733.90 g/mol
Exact Mass733.22
IUPAC Name2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)44-30-45(35-23-19-32(20-24-35)37-12-9-29-52-31-37)54-51(53-44)36-25-21-33(22-26-36)38-27-28-40(48-43-14-4-6-17-46(43)55-49(38)48)42-16-8-15-41-39-13-5-7-18-47(39)56-50(41)42/h1-31H
InChIKeyLMPIFUAZMKPEKB-UHFFFAOYSA-N
XLogP14.14
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155077970
4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 155078365
4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 155077962
4-[4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155079041
4-(1-dibenzothiophen-1-yldibenzofuran-4-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 155078003
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 155079373
2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-pyridin-3-yl-1,3,5-triazine
CID 159359040
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
2-[4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078403
4-[4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 155078092
4-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 155079275
2-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-4-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;8-[4-[4-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 159172438

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 155078564) is 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5c4oc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is LMPIFUAZMKPEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3OS/c1-2-10-34(11-3-1)44-30-45(35-23-19-32(20-24-35)37-12-9-29-52-31-37)54-51(53-44)36-25-21-33(22-26-36)38-27-28-40(48-43-14-4-6-17-46(43)55-49(38)48)42-16-8-15-41-39-13-5-7-18-47(39)56-50(41)42/h1-31H.
What are the key properties of 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 733.90 g/mol, XLogP of 14.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-dibenzothiophen-4-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 155078564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).