4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine

C46H28N2S2 — CID 139304929

IUPAC4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)cc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C46H28N2S2/c1-2-12-29(13-3-1)46-47-38(32-16-8-14-30(26-32)34-20-10-24-42-44(34)36-18-4-6-22-40(36)49-42)28-39(48-46)33-17-9-15-31(27-33)35-21-11-25-43-45(35)37-19-5-7-23-41(37)50-43/h1-28H
InChIKeyQYVIWOJGYJPKDS-UHFFFAOYSA-N
MW672.88 g/mol
LogP13.55
Rot. Bonds5

About 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine

4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine (PubChem CID 139304929) has the molecular formula C46H28N2S2 and a molecular weight of 672.88 g/mol. Its IUPAC name is 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
PubChem CID139304929
Molecular FormulaC46H28N2S2
Molecular Weight672.88 g/mol
Exact Mass672.17
IUPAC Name4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)cc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C46H28N2S2/c1-2-12-29(13-3-1)46-47-38(32-16-8-14-30(26-32)34-20-10-24-42-44(34)36-18-4-6-22-40(36)49-42)28-39(48-46)33-17-9-15-31(27-33)35-21-11-25-43-45(35)37-19-5-7-23-41(37)50-43/h1-28H
InChIKeyQYVIWOJGYJPKDS-UHFFFAOYSA-N
XLogP13.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
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
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118
2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328892
2,4-bis(3-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139304118
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-(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-1-yl-6-(3-fluoranthen-3-yl-5-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 130355621
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine (CID 139304929) is 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)cc(-c3cccc(-c4cccc5sc6ccccc6c45)c3)n2)cc1.
What is the InChIKey of 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine?
The InChIKey is QYVIWOJGYJPKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S2/c1-2-12-29(13-3-1)46-47-38(32-16-8-14-30(26-32)34-20-10-24-42-44(34)36-18-4-6-22-40(36)49-42)28-39(48-46)33-17-9-15-31(27-33)35-21-11-25-43-45(35)37-19-5-7-23-41(37)50-43/h1-28H.
What are the key properties of 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine?
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine has a molecular weight of 672.88 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 139304929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).