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

C57H37N5 — CID 163990353

IUPAC1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc(-c6nccc7ccccc67)cc5)cc(-c5ccc(-c6nccc7ccccc67)cc5)c4)n3)cc2)cc1
InChIInChI=1S/C57H37N5/c1-3-11-38(12-4-1)39-23-29-47(30-24-39)56-60-55(46-15-5-2-6-16-46)61-57(62-56)50-36-48(40-19-25-44(26-20-40)53-51-17-9-7-13-42(51)31-33-58-53)35-49(37-50)41-21-27-45(28-22-41)54-52-18-10-8-14-43(52)32-34-59-54/h1-37H
InChIKeyUABMSBVWYUVUNZ-UHFFFAOYSA-N
MW791.96 g/mol
LogP14.30
Rot. Bonds8

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

1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline (PubChem CID 163990353) has the molecular formula C57H37N5 and a molecular weight of 791.96 g/mol. Its IUPAC name is 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
PubChem CID163990353
Molecular FormulaC57H37N5
Molecular Weight791.96 g/mol
Exact Mass791.30
IUPAC Name1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc(-c6nccc7ccccc67)cc5)cc(-c5ccc(-c6nccc7ccccc67)cc5)c4)n3)cc2)cc1
InChIInChI=1S/C57H37N5/c1-3-11-38(12-4-1)39-23-29-47(30-24-39)56-60-55(46-15-5-2-6-16-46)61-57(62-56)50-36-48(40-19-25-44(26-20-40)53-51-17-9-7-13-42(51)31-33-58-53)35-49(37-50)41-21-27-45(28-22-41)54-52-18-10-8-14-43(52)32-34-59-54/h1-37H
InChIKeyUABMSBVWYUVUNZ-UHFFFAOYSA-N
XLogP14.30
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.96
LogP ≤ 514.30
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-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582444
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-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
carbanide;iridium;1-phenylisoquinoline
CID 166502152
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
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline (CID 163990353) is 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc(-c6nccc7ccccc67)cc5)cc(-c5ccc(-c6nccc7ccccc67)cc5)c4)n3)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline?
The InChIKey is UABMSBVWYUVUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N5/c1-3-11-38(12-4-1)39-23-29-47(30-24-39)56-60-55(46-15-5-2-6-16-46)61-57(62-56)50-36-48(40-19-25-44(26-20-40)53-51-17-9-7-13-42(51)31-33-58-53)35-49(37-50)41-21-27-45(28-22-41)54-52-18-10-8-14-43(52)32-34-59-54/h1-37H.
What are the key properties of 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline?
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline has a molecular weight of 791.96 g/mol, XLogP of 14.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline is sourced from PubChem (CID 163990353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).