4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine

C50H30N2OS — CID 174328527

IUPAC4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine
SMILESc1ccc(-c2ccc3cc(-c4cc(-c5cccc6oc7ccccc7c56)nc(-c5cc(-c6ccccc6)cc6sc7ccccc7c56)n4)ccc3c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)33-22-23-35-27-36(25-24-34(35)26-33)42-30-43(38-18-11-20-45-48(38)39-16-7-9-19-44(39)53-45)52-50(51-42)41-28-37(32-14-5-2-6-15-32)29-47-49(41)40-17-8-10-21-46(40)54-47/h1-30H
InChIKeyGBXWVDACCZECCI-UHFFFAOYSA-N
MW706.87 g/mol
LogP14.23
Rot. Bonds5

About 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine

4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine (PubChem CID 174328527) has the molecular formula C50H30N2OS and a molecular weight of 706.87 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine
PubChem CID174328527
Molecular FormulaC50H30N2OS
Molecular Weight706.87 g/mol
Exact Mass706.21
IUPAC Name4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine
SMILESc1ccc(-c2ccc3cc(-c4cc(-c5cccc6oc7ccccc7c56)nc(-c5cc(-c6ccccc6)cc6sc7ccccc7c56)n4)ccc3c2)cc1
InChIInChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)33-22-23-35-27-36(25-24-34(35)26-33)42-30-43(38-18-11-20-45-48(38)39-16-7-9-19-44(39)53-45)52-50(51-42)41-28-37(32-14-5-2-6-15-32)29-47-49(41)40-17-8-10-21-46(40)54-47/h1-30H
InChIKeyGBXWVDACCZECCI-UHFFFAOYSA-N
XLogP14.23
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-1-yl-4-(3-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741653
2-dibenzofuran-2-yl-4-naphthalen-2-yl-6-(3-naphthalen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328436
4-dibenzofuran-1-yl-2-naphthalen-2-yl-6-(3-phenyldibenzofuran-1-yl)pyrimidine
CID 174327806
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine
CID 167402692
2,4-diphenyl-6-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170198709
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-(3-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 170301891
2-dibenzofuran-1-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 177130837
2-(7-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741718
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
2-dibenzofuran-1-yl-4-phenyl-6-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328942
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997
2-dibenzofuran-1-yl-4-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 155329006

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine?
The IUPAC name of 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine (CID 174328527) is 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine is c1ccc(-c2ccc3cc(-c4cc(-c5cccc6oc7ccccc7c56)nc(-c5cc(-c6ccccc6)cc6sc7ccccc7c56)n4)ccc3c2)cc1.
What is the InChIKey of 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine?
The InChIKey is GBXWVDACCZECCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2OS/c1-3-12-31(13-4-1)33-22-23-35-27-36(25-24-34(35)26-33)42-30-43(38-18-11-20-45-48(38)39-16-7-9-19-44(39)53-45)52-50(51-42)41-28-37(32-14-5-2-6-15-32)29-47-49(41)40-17-8-10-21-46(40)54-47/h1-30H.
What are the key properties of 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine?
4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine has a molecular weight of 706.87 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-1-yl-2-(3-phenyldibenzothiophen-1-yl)-6-(6-phenylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 174328527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).