2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C61H39N5S — CID 175619736

IUPAC2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc(-c4ccccc4)c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1
InChIInChI=1S/C61H39N5S/c1-5-17-40(18-6-1)50-33-31-48(38-52(50)46-26-16-28-49(36-46)61-65-59(42-21-9-3-10-22-42)64-60(66-61)43-23-11-4-12-24-43)55-39-54(62-58(63-55)41-19-7-2-8-20-41)47-27-15-25-44(35-47)45-32-34-57-53(37-45)51-29-13-14-30-56(51)67-57/h1-39H
InChIKeyYQADZOMLAHIJCL-UHFFFAOYSA-N
MW874.09 g/mol
LogP16.03
Rot. Bonds9

About 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 175619736) has the molecular formula C61H39N5S and a molecular weight of 874.09 g/mol. Its IUPAC name is 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID175619736
Molecular FormulaC61H39N5S
Molecular Weight874.09 g/mol
Exact Mass873.29
IUPAC Name2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc(-c4ccccc4)c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1
InChIInChI=1S/C61H39N5S/c1-5-17-40(18-6-1)50-33-31-48(38-52(50)46-26-16-28-49(36-46)61-65-59(42-21-9-3-10-22-42)64-60(66-61)43-23-11-4-12-24-43)55-39-54(62-58(63-55)41-19-7-2-8-20-41)47-27-15-25-44(35-47)45-32-34-57-53(37-45)51-29-13-14-30-56(51)67-57/h1-39H
InChIKeyYQADZOMLAHIJCL-UHFFFAOYSA-N
XLogP16.03
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.09
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402474
2-dibenzothiophen-3-yl-4-[4-dibenzothiophen-2-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146648181
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
2-[11-[6-(3-dibenzothiophen-2-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 165150874
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 161440420
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 175619736) is 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)cc(-c3ccc(-c4ccccc4)c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)n2)cc1.
What is the InChIKey of 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is YQADZOMLAHIJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N5S/c1-5-17-40(18-6-1)50-33-31-48(38-52(50)46-26-16-28-49(36-46)61-65-59(42-21-9-3-10-22-42)64-60(66-61)43-23-11-4-12-24-43)55-39-54(62-58(63-55)41-19-7-2-8-20-41)47-27-15-25-44(35-47)45-32-34-57-53(37-45)51-29-13-14-30-56(51)67-57/h1-39H.
What are the key properties of 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 874.09 g/mol, XLogP of 16.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 175619736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).