2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine

C46H28N2S — CID 138600345

IUPAC2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)sc5ccccc56)c34)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(30-14-5-2-6-15-30)48-46(47-41)32-23-25-39-40(26-32)35-17-8-7-16-34(35)38-20-11-19-33(45(38)39)31-22-24-37-36-18-9-10-21-43(36)49-44(37)27-31/h1-28H
InChIKeyBOAINQOEUKQFSM-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine

2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine (PubChem CID 138600345) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
PubChem CID138600345
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)sc5ccccc56)c34)n2)cc1
InChIInChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(30-14-5-2-6-15-30)48-46(47-41)32-23-25-39-40(26-32)35-17-8-7-16-34(35)38-20-11-19-33(45(38)39)31-22-24-37-36-18-9-10-21-43(36)49-44(37)27-31/h1-28H
InChIKeyBOAINQOEUKQFSM-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
CID 138600017
4-(10-dibenzothiophen-2-yltriphenylen-1-yl)-2,6-diphenylpyrimidine
CID 138600123
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2-dibenzothiophen-3-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 140946712
3-[5-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene;3-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)phenyl]dibenzothiophene;3-[4-(18-phenyl-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaenyl)phenyl]dibenzothiophene
CID 161422968
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
4,6-diphenyl-2-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-3-yl]pyrimidine
CID 155328901
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619

Frequently Asked Questions

What is the IUPAC name of 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine?
The IUPAC name of 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine (CID 138600345) is 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine?
The canonical SMILES for 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)sc5ccccc56)c34)n2)cc1.
What is the InChIKey of 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine?
The InChIKey is BOAINQOEUKQFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-12-29(13-4-1)41-28-42(30-14-5-2-6-15-30)48-46(47-41)32-23-25-39-40(26-32)35-17-8-7-16-34(35)38-20-11-19-33(45(38)39)31-22-24-37-36-18-9-10-21-43(36)49-44(37)27-31/h1-28H.
What are the key properties of 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine?
2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine is sourced from PubChem (CID 138600345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).