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

C39H25N5 — CID 118582323

IUPAC1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)n2)cc1
InChIInChI=1S/C39H25N5/c1-3-13-28(14-4-1)37-42-38(29-15-5-2-6-16-29)44-39(43-37)32-24-30(35-33-17-9-7-11-26(33)19-21-40-35)23-31(25-32)36-34-18-10-8-12-27(34)20-22-41-36/h1-25H
InChIKeyZAXAXIZVURLBCW-UHFFFAOYSA-N
MW563.66 g/mol
LogP9.30
Rot. Bonds5

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

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline (PubChem CID 118582323) has the molecular formula C39H25N5 and a molecular weight of 563.66 g/mol. Its IUPAC name is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
PubChem CID118582323
Molecular FormulaC39H25N5
Molecular Weight563.66 g/mol
Exact Mass563.21
IUPAC Name1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)n2)cc1
InChIInChI=1S/C39H25N5/c1-3-13-28(14-4-1)37-42-38(29-15-5-2-6-16-29)44-39(43-37)32-24-30(35-33-17-9-7-11-26(33)19-21-40-35)23-31(25-32)36-34-18-10-8-12-27(34)20-22-41-36/h1-25H
InChIKeyZAXAXIZVURLBCW-UHFFFAOYSA-N
XLogP9.30
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582444
1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
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
carbanide;iridium;1-phenylisoquinoline
CID 166502152
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-[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-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 122427216
1-[3-[4-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786432

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline?
The IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline (CID 118582323) is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline.
What is the SMILES notation for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline?
The canonical SMILES for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4nccc5ccccc45)cc(-c4nccc5ccccc45)c3)n2)cc1.
What is the InChIKey of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline?
The InChIKey is ZAXAXIZVURLBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5/c1-3-13-28(14-4-1)37-42-38(29-15-5-2-6-16-29)44-39(43-37)32-24-30(35-33-17-9-7-11-26(33)19-21-40-35)23-31(25-32)36-34-18-10-8-12-27(34)20-22-41-36/h1-25H.
What are the key properties of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline?
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline has a molecular weight of 563.66 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline is sourced from PubChem (CID 118582323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).