5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline

C55H33N3S2 — CID 130262136

IUPAC5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5cnccc45)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C55H33N3S2/c1-2-11-35(12-3-1)49-32-50(36-25-23-34(24-26-36)41-16-8-13-37-33-56-28-27-42(37)41)58-55(57-49)40-30-38(43-17-9-19-47-45-14-4-6-21-51(45)59-53(43)47)29-39(31-40)44-18-10-20-48-46-15-5-7-22-52(46)60-54(44)48/h1-33H
InChIKeyOVVTVOPBPDZJGK-UHFFFAOYSA-N
MW800.02 g/mol
LogP15.76
Rot. Bonds6

About 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline

5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 130262136) has the molecular formula C55H33N3S2 and a molecular weight of 800.02 g/mol. Its IUPAC name is 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
PubChem CID130262136
Molecular FormulaC55H33N3S2
Molecular Weight800.02 g/mol
Exact Mass799.21
IUPAC Name5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5cnccc45)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C55H33N3S2/c1-2-11-35(12-3-1)49-32-50(36-25-23-34(24-26-36)41-16-8-13-37-33-56-28-27-42(37)41)58-55(57-49)40-30-38(43-17-9-19-47-45-14-4-6-21-51(45)59-53(43)47)29-39(31-40)44-18-10-20-48-46-15-5-7-22-52(46)60-54(44)48/h1-33H
InChIKeyOVVTVOPBPDZJGK-UHFFFAOYSA-N
XLogP15.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263203
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585375
4-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585253
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262550
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenyl-2-pyridin-4-ylpyrimidine
CID 171585810
4-(3-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130465763

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline (CID 130262136) is 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5cnccc45)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is OVVTVOPBPDZJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S2/c1-2-11-35(12-3-1)49-32-50(36-25-23-34(24-26-36)41-16-8-13-37-33-56-28-27-42(37)41)58-55(57-49)40-30-38(43-17-9-19-47-45-14-4-6-21-51(45)59-53(43)47)29-39(31-40)44-18-10-20-48-46-15-5-7-22-52(46)60-54(44)48/h1-33H.
What are the key properties of 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 800.02 g/mol, XLogP of 15.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 130262136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).