3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline

C52H34N4 — CID 118582488

IUPAC3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C52H34N4/c1-3-11-35(12-4-1)37-19-23-39(24-20-37)50-32-51(56-52(55-50)40-25-21-38(22-26-40)36-13-5-2-6-14-36)47-28-45(48-30-41-15-7-9-17-43(41)33-53-48)27-46(29-47)49-31-42-16-8-10-18-44(42)34-54-49/h1-34H
InChIKeyWWLIRUORUSOLLX-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.24
Rot. Bonds7

About 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline

3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline (PubChem CID 118582488) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
PubChem CID118582488
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C52H34N4/c1-3-11-35(12-4-1)37-19-23-39(24-20-37)50-32-51(56-52(55-50)40-25-21-38(22-26-40)36-13-5-2-6-14-36)47-28-45(48-30-41-15-7-9-17-43(41)33-53-48)27-46(29-47)49-31-42-16-8-10-18-44(42)34-54-49/h1-34H
InChIKeyWWLIRUORUSOLLX-UHFFFAOYSA-N
XLogP13.24
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454
3-azulen-2-ylisoquinoline
CID 139326489
3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-phenyl-2-pyridinyl]isoquinoline
CID 164817039
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
3-[6-[5-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-pyridinyl]-4-naphthalen-2-yl-2-pyridinyl]isoquinoline
CID 164817245
3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
CID 90261775

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The IUPAC name of 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline (CID 118582488) is 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline.
What is the SMILES notation for 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The canonical SMILES for 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline is c1ccc(-c2ccc(-c3cc(-c4cc(-c5cc6ccccc6cn5)cc(-c5cc6ccccc6cn5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
The InChIKey is WWLIRUORUSOLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-3-11-35(12-4-1)37-19-23-39(24-20-37)50-32-51(56-52(55-50)40-25-21-38(22-26-40)36-13-5-2-6-14-36)47-28-45(48-30-41-15-7-9-17-43(41)33-53-48)27-46(29-47)49-31-42-16-8-10-18-44(42)34-54-49/h1-34H.
What are the key properties of 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline?
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline has a molecular weight of 714.87 g/mol, XLogP of 13.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline is sourced from PubChem (CID 118582488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).