2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine

C49H31N5S — CID 147900482

IUPAC2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N5S/c1-5-14-33(15-6-1)42-31-43(34-16-7-2-8-17-34)51-46(50-42)37-26-24-32(25-27-37)38-28-29-39-40-22-13-23-41(45(40)55-44(39)30-38)49-53-47(35-18-9-3-10-19-35)52-48(54-49)36-20-11-4-12-21-36/h1-31H
InChIKeyIEDZGDUHMDDMLK-UHFFFAOYSA-N
MW721.89 g/mol
LogP12.70
Rot. Bonds7

About 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 147900482) has the molecular formula C49H31N5S and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID147900482
Molecular FormulaC49H31N5S
Molecular Weight721.89 g/mol
Exact Mass721.23
IUPAC Name2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc45)cc3)n2)cc1
InChIInChI=1S/C49H31N5S/c1-5-14-33(15-6-1)42-31-43(34-16-7-2-8-17-34)51-46(50-42)37-26-24-32(25-27-37)38-28-29-39-40-22-13-23-41(45(40)55-44(39)30-38)49-53-47(35-18-9-3-10-19-35)52-48(54-49)36-20-11-4-12-21-36/h1-31H
InChIKeyIEDZGDUHMDDMLK-UHFFFAOYSA-N
XLogP12.70
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 165107062
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155050562
2,4-diphenyl-6-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159598295
2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159445296
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328822
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 147900482) is 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc45)cc3)n2)cc1.
What is the InChIKey of 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is IEDZGDUHMDDMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S/c1-5-14-33(15-6-1)42-31-43(34-16-7-2-8-17-34)51-46(50-42)37-26-24-32(25-27-37)38-28-29-39-40-22-13-23-41(45(40)55-44(39)30-38)49-53-47(35-18-9-3-10-19-35)52-48(54-49)36-20-11-4-12-21-36/h1-31H.
What are the key properties of 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 721.89 g/mol, XLogP of 12.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 147900482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).