2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine

C29H20N2S — CID 148637654

IUPAC2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine
SMILESCc1cc(-c2ccccc2)nc(-c2ccc(-c3cccc4sc5ccccc5c34)cc2)n1
InChIInChI=1S/C29H20N2S/c1-19-18-25(21-8-3-2-4-9-21)31-29(30-19)22-16-14-20(15-17-22)23-11-7-13-27-28(23)24-10-5-6-12-26(24)32-27/h2-18H,1H3
InChIKeyNJJVSULGXFSOJH-UHFFFAOYSA-N
MW428.56 g/mol
LogP8.15
Rot. Bonds3

About 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine

2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine (PubChem CID 148637654) has the molecular formula C29H20N2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine
PubChem CID148637654
Molecular FormulaC29H20N2S
Molecular Weight428.56 g/mol
Exact Mass428.13
IUPAC Name2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine
SMILESCc1cc(-c2ccccc2)nc(-c2ccc(-c3cccc4sc5ccccc5c34)cc2)n1
InChIInChI=1S/C29H20N2S/c1-19-18-25(21-8-3-2-4-9-21)31-29(30-19)22-16-14-20(15-17-22)23-11-7-13-27-28(23)24-10-5-6-12-26(24)32-27/h2-18H,1H3
InChIKeyNJJVSULGXFSOJH-UHFFFAOYSA-N
XLogP8.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837
4-(4-dibenzothiophen-1-ylphenyl)-6-[11-[6-(4-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidine
CID 165150832
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
4-(4-dibenzothiophen-3-ylphenyl)-6-methyl-2-phenylpyrimidine
CID 148962939
4-(4-dibenzothiophen-1-ylphenyl)-2-[11-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 165151179
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2-[11-[6-(4-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
CID 165151275
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
4-(4-dibenzothiophen-1-ylphenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-phenylpyrimidine
CID 167410446
4-dibenzothiophen-2-yl-6-methyl-2-(2-phenylphenyl)pyrimidine
CID 153287998

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine?
The IUPAC name of 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine (CID 148637654) is 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine.
What is the SMILES notation for 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine?
The canonical SMILES for 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine is Cc1cc(-c2ccccc2)nc(-c2ccc(-c3cccc4sc5ccccc5c34)cc2)n1.
What is the InChIKey of 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine?
The InChIKey is NJJVSULGXFSOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2S/c1-19-18-25(21-8-3-2-4-9-21)31-29(30-19)22-16-14-20(15-17-22)23-11-7-13-27-28(23)24-10-5-6-12-26(24)32-27/h2-18H,1H3.
What are the key properties of 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine?
2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine has a molecular weight of 428.56 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine is sourced from PubChem (CID 148637654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).