7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole

C57H36N4S — CID 170441551

IUPAC7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3ccc4c(c3)cc(-c3ccccc3)c3c(-c5ccccc5)nn(-c5ccccc5)c34)n2)cc1
InChIInChI=1S/C57H36N4S/c1-5-16-37(17-6-1)49-35-43-34-42(32-33-45(43)55-53(49)54(40-18-7-2-8-19-40)60-61(55)44-22-11-4-12-23-44)51-36-50(58-57(59-51)41-20-9-3-10-21-41)39-30-28-38(29-31-39)46-25-15-26-48-47-24-13-14-27-52(47)62-56(46)48/h1-36H
InChIKeyCJHQYFRXVWZEDK-UHFFFAOYSA-N
MW809.01 g/mol
LogP15.34
Rot. Bonds7

About 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole

7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole (PubChem CID 170441551) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole.

Molecular Properties

Compound Name7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole
PubChem CID170441551
Molecular FormulaC57H36N4S
Molecular Weight809.01 g/mol
Exact Mass808.27
IUPAC Name7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3ccc4c(c3)cc(-c3ccccc3)c3c(-c5ccccc5)nn(-c5ccccc5)c34)n2)cc1
InChIInChI=1S/C57H36N4S/c1-5-16-37(17-6-1)49-35-43-34-42(32-33-45(43)55-53(49)54(40-18-7-2-8-19-40)60-61(55)44-22-11-4-12-23-44)51-36-50(58-57(59-51)41-20-9-3-10-21-41)39-30-28-38(29-31-39)46-25-15-26-48-47-24-13-14-27-52(47)62-56(46)48/h1-36H
InChIKeyCJHQYFRXVWZEDK-UHFFFAOYSA-N
XLogP15.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole
CID 170441242
3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole
CID 170441150
1,4-diphenyl-3-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]indazole
CID 170441371
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
7-(2,6-diphenyl-4-pyridinyl)-1,3,4-triphenylbenzo[g]indazole
CID 170441523
4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 163817234
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
1,3-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441223
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
1,3,4-triphenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441473
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157061104
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895

Frequently Asked Questions

What is the IUPAC name of 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole?
The IUPAC name of 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole (CID 170441551) is 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole.
What is the SMILES notation for 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole?
The canonical SMILES for 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole is c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)cc(-c3ccc4c(c3)cc(-c3ccccc3)c3c(-c5ccccc5)nn(-c5ccccc5)c34)n2)cc1.
What is the InChIKey of 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole?
The InChIKey is CJHQYFRXVWZEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-5-16-37(17-6-1)49-35-43-34-42(32-33-45(43)55-53(49)54(40-18-7-2-8-19-40)60-61(55)44-22-11-4-12-23-44)51-36-50(58-57(59-51)41-20-9-3-10-21-41)39-30-28-38(29-31-39)46-25-15-26-48-47-24-13-14-27-52(47)62-56(46)48/h1-36H.
What are the key properties of 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole?
7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole has a molecular weight of 809.01 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole is sourced from PubChem (CID 170441551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).