1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline

C40H26N4 — CID 118582444

IUPAC1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)n2)cc1
InChIInChI=1S/C40H26N4/c1-3-13-29(14-4-1)36-26-37(30-15-5-2-6-16-30)44-40(43-36)33-24-31(38-34-17-9-7-11-27(34)19-21-41-38)23-32(25-33)39-35-18-10-8-12-28(35)20-22-42-39/h1-26H
InChIKeyCMNUYXNCEFLNCK-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.91
Rot. Bonds5

About 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline

1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline (PubChem CID 118582444) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
PubChem CID118582444
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)n2)cc1
InChIInChI=1S/C40H26N4/c1-3-13-29(14-4-1)36-26-37(30-15-5-2-6-16-30)44-40(43-36)33-24-31(38-34-17-9-7-11-27(34)19-21-41-38)23-32(25-33)39-35-18-10-8-12-28(35)20-22-42-39/h1-26H
InChIKeyCMNUYXNCEFLNCK-UHFFFAOYSA-N
XLogP9.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
1-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline;2-(3,5-dipyridin-4-ylphenyl)-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;2-(3,5-dipyridin-4-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 164974564
1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
CID 140786241
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
CID 163990353
1-[3-(2,6-dinaphthalen-1-yl-4-pyridinyl)-5-isoquinolin-1-ylphenyl]isoquinoline;1-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 159845320
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140587086
carbanide;iridium;1-phenylisoquinoline
CID 166502152
bis(iridium);tris(1-phenylisoquinoline);tris(2-phenylpyridine)
CID 159285657
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline?
The IUPAC name of 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline (CID 118582444) is 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline.
What is the SMILES notation for 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline?
The canonical SMILES for 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)n2)cc1.
What is the InChIKey of 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline?
The InChIKey is CMNUYXNCEFLNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-3-13-29(14-4-1)36-26-37(30-15-5-2-6-16-30)44-40(43-36)33-24-31(38-34-17-9-7-11-27(34)19-21-41-38)23-32(25-33)39-35-18-10-8-12-28(35)20-22-42-39/h1-26H.
What are the key properties of 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline?
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline has a molecular weight of 562.68 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline is sourced from PubChem (CID 118582444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).