2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine

C44H28N4S — CID 155328556

IUPAC2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N4S/c1-5-15-29(16-6-1)36-27-37(30-17-7-2-8-18-30)47-44(46-36)35-25-14-26-40-41(35)34-24-13-23-33(42(34)49-40)39-28-38(31-19-9-3-10-20-31)45-43(48-39)32-21-11-4-12-22-32/h1-28H
InChIKeyHAJVFZMSSXXTKH-UHFFFAOYSA-N
MW644.80 g/mol
LogP11.64
Rot. Bonds6

About 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine

2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine (PubChem CID 155328556) has the molecular formula C44H28N4S and a molecular weight of 644.80 g/mol. Its IUPAC name is 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
PubChem CID155328556
Molecular FormulaC44H28N4S
Molecular Weight644.80 g/mol
Exact Mass644.20
IUPAC Name2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N4S/c1-5-15-29(16-6-1)36-27-37(30-17-7-2-8-18-30)47-44(46-36)35-25-14-26-40-41(35)34-24-13-23-33(42(34)49-40)39-28-38(31-19-9-3-10-20-31)45-43(48-39)32-21-11-4-12-22-32/h1-28H
InChIKeyHAJVFZMSSXXTKH-UHFFFAOYSA-N
XLogP11.64
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889
2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160642512
2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328892
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-dibenzothiophen-4-yl-2-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]pyrimidine
CID 167363854
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-dibenzothiophen-4-yl-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 130262265
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149377900

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine (CID 155328556) is 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cccc4c3sc3cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine?
The InChIKey is HAJVFZMSSXXTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4S/c1-5-15-29(16-6-1)36-27-37(30-17-7-2-8-18-30)47-44(46-36)35-25-14-26-40-41(35)34-24-13-23-33(42(34)49-40)39-28-38(31-19-9-3-10-20-31)45-43(48-39)32-21-11-4-12-22-32/h1-28H.
What are the key properties of 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine?
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine has a molecular weight of 644.80 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 155328556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).