2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine

C49H31N5S — CID 155328889

IUPAC2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5sc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5S/c1-5-15-33(16-6-1)41-31-42(51-46(50-41)35-17-7-2-8-18-35)34-29-27-32(28-30-34)38-23-14-26-43-44(38)39-24-13-25-40(45(39)55-43)49-53-47(36-19-9-3-10-20-36)52-48(54-49)37-21-11-4-12-22-37/h1-31H
InChIKeyKOJLKTZMCVUXGG-UHFFFAOYSA-N
MW721.89 g/mol
LogP12.70
Rot. Bonds7

About 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 155328889) has the molecular formula C49H31N5S and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID155328889
Molecular FormulaC49H31N5S
Molecular Weight721.89 g/mol
Exact Mass721.23
IUPAC Name2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5sc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N5S/c1-5-15-33(16-6-1)41-31-42(51-46(50-41)35-17-7-2-8-18-35)34-29-27-32(28-30-34)38-23-14-26-43-44(38)39-24-13-25-40(45(39)55-43)49-53-47(36-19-9-3-10-20-36)52-48(54-49)37-21-11-4-12-22-37/h1-31H
InChIKeyKOJLKTZMCVUXGG-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-[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
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328892
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-dibenzothiophen-4-yl-4-(3-dibenzothiophen-1-ylphenyl)-6-(4-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139304158
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328822
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 147900482
2-phenyl-4-[9-(1-phenyldibenzothiophen-4-yl)dibenzothiophen-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170200058
2,4-diphenyl-6-[9-[1-(4-phenylphenyl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 170202059
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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 155328889) is 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2cc(-c3ccc(-c4cccc5sc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c45)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KOJLKTZMCVUXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S/c1-5-15-33(16-6-1)41-31-42(51-46(50-41)35-17-7-2-8-18-35)34-29-27-32(28-30-34)38-23-14-26-43-44(38)39-24-13-25-40(45(39)55-43)49-53-47(36-19-9-3-10-20-36)52-48(54-49)37-21-11-4-12-22-37/h1-31H.
What are the key properties of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine?
2-[9-[4-(2,6-diphenylpyrimidin-4-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-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 155328889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).