4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline

C52H35N3S — CID 169280921

IUPAC4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5sc6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6c45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H35N3S/c1-5-15-37(16-6-1)47-35-48(54-52(53-47)38-17-7-2-8-18-38)41-20-13-19-40(33-41)45-25-14-26-49-51(45)46-32-29-39(34-50(46)56-49)36-27-30-44(31-28-36)55(42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-35H
InChIKeyRHOSYQZRMXOLPS-UHFFFAOYSA-N
MW733.94 g/mol
LogP14.65
Rot. Bonds8

About 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline

4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline (PubChem CID 169280921) has the molecular formula C52H35N3S and a molecular weight of 733.94 g/mol. Its IUPAC name is 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline
PubChem CID169280921
Molecular FormulaC52H35N3S
Molecular Weight733.94 g/mol
Exact Mass733.26
IUPAC Name4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc5sc6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6c45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H35N3S/c1-5-15-37(16-6-1)47-35-48(54-52(53-47)38-17-7-2-8-18-38)41-20-13-19-40(33-41)45-25-14-26-49-51(45)46-32-29-39(34-50(46)56-49)36-27-30-44(31-28-36)55(42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-35H
InChIKeyRHOSYQZRMXOLPS-UHFFFAOYSA-N
XLogP14.65
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
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
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328928
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
N-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 58028600
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
CID 138600017
2,4-diphenyl-6-[4-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine
CID 142453376

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline (CID 169280921) is 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3cccc(-c4cccc5sc6cc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc6c45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline?
The InChIKey is RHOSYQZRMXOLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3S/c1-5-15-37(16-6-1)47-35-48(54-52(53-47)38-17-7-2-8-18-38)41-20-13-19-40(33-41)45-25-14-26-49-51(45)46-32-29-39(34-50(46)56-49)36-27-30-44(31-28-36)55(42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-35H.
What are the key properties of 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline?
4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline has a molecular weight of 733.94 g/mol, XLogP of 14.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 169280921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).