2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine

C56H36N4S — CID 155328619

IUPAC2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4cccc(-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)c45)cc3)n2)cc1
InChIInChI=1S/C56H36N4S/c1-5-14-39(15-6-1)48-35-49(40-16-7-2-8-17-40)58-55(57-48)43-28-24-37(25-29-43)45-32-33-47-53(34-45)61-52-23-13-22-46(54(47)52)38-26-30-44(31-27-38)56-59-50(41-18-9-3-10-19-41)36-51(60-56)42-20-11-4-12-21-42/h1-36H
InChIKeyDYQZHPQHVDFECJ-UHFFFAOYSA-N
MW797.00 g/mol
LogP14.97
Rot. Bonds8

About 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine

2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 155328619) has the molecular formula C56H36N4S and a molecular weight of 797.00 g/mol. Its IUPAC name is 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
PubChem CID155328619
Molecular FormulaC56H36N4S
Molecular Weight797.00 g/mol
Exact Mass796.27
IUPAC Name2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4cccc(-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)c45)cc3)n2)cc1
InChIInChI=1S/C56H36N4S/c1-5-14-39(15-6-1)48-35-49(40-16-7-2-8-17-40)58-55(57-48)43-28-24-37(25-29-43)45-32-33-47-53(34-45)61-52-23-13-22-46(54(47)52)38-26-30-44(31-27-38)56-59-50(41-18-9-3-10-19-41)36-51(60-56)42-20-11-4-12-21-42/h1-36H
InChIKeyDYQZHPQHVDFECJ-UHFFFAOYSA-N
XLogP14.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
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
4-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]-N,N-diphenylaniline
CID 169280921
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
4-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164848878
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
4,6-bis(4-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine;4,6-bis(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidine;4,6-bis(4-dibenzothiophen-3-ylphenyl)-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 157307725
2,4-diphenyl-6-[9-[1-(4-phenylphenyl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 170210147
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 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine (CID 155328619) is 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)sc4cccc(-c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6)c45)cc3)n2)cc1.
What is the InChIKey of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is DYQZHPQHVDFECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4S/c1-5-14-39(15-6-1)48-35-49(40-16-7-2-8-17-40)58-55(57-48)43-28-24-37(25-29-43)45-32-33-47-53(34-45)61-52-23-13-22-46(54(47)52)38-26-30-44(31-27-38)56-59-50(41-18-9-3-10-19-41)36-51(60-56)42-20-11-4-12-21-42/h1-36H.
What are the key properties of 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 797.00 g/mol, XLogP of 14.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 155328619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).