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

C55H33N3S2 — CID 130263203

IUPAC4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C55H33N3S2/c1-2-12-35(13-3-1)49-31-50(36-26-24-34(25-27-36)48-33-56-32-37-14-4-5-15-41(37)48)58-55(57-49)40-29-38(42-18-10-20-46-44-16-6-8-22-51(44)59-53(42)46)28-39(30-40)43-19-11-21-47-45-17-7-9-23-52(45)60-54(43)47/h1-33H
InChIKeyNRYOHBWHCFPZRC-UHFFFAOYSA-N
MW800.02 g/mol
LogP15.76
Rot. Bonds6

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

4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 130263203) has the molecular formula C55H33N3S2 and a molecular weight of 800.02 g/mol. Its IUPAC name is 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
PubChem CID130263203
Molecular FormulaC55H33N3S2
Molecular Weight800.02 g/mol
Exact Mass799.21
IUPAC Name4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C55H33N3S2/c1-2-12-35(13-3-1)49-31-50(36-26-24-34(25-27-36)48-33-56-32-37-14-4-5-15-41(37)48)58-55(57-49)40-29-38(42-18-10-20-46-44-16-6-8-22-51(44)59-53(42)46)28-39(30-40)43-19-11-21-47-45-17-7-9-23-52(45)60-54(43)47/h1-33H
InChIKeyNRYOHBWHCFPZRC-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

5-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130262136
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-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
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-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2-phenyl-6-pyridin-4-ylpyrimidine
CID 171585375
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-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline (CID 130263203) is 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline is c1ccc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is NRYOHBWHCFPZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S2/c1-2-12-35(13-3-1)49-31-50(36-26-24-34(25-27-36)48-33-56-32-37-14-4-5-15-41(37)48)58-55(57-49)40-29-38(42-18-10-20-46-44-16-6-8-22-51(44)59-53(42)46)28-39(30-40)43-19-11-21-47-45-17-7-9-23-52(45)60-54(43)47/h1-33H.
What are the key properties of 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline?
4-[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 4-[4-[2-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 130263203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).