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

C48H32N4 — CID 90401606

IUPAC1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C48H32N4/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)41-30-42(36-24-26-38(27-25-36)45-44-19-11-10-14-37(44)28-29-49-45)32-43(31-41)48-51-46(39-15-6-2-7-16-39)50-47(52-48)40-17-8-3-9-18-40/h1-32H
InChIKeyHNABCGBHCLHYPM-UHFFFAOYSA-N
MW664.81 g/mol
LogP12.09
Rot. Bonds7

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

1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline (PubChem CID 90401606) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
PubChem CID90401606
Molecular FormulaC48H32N4
Molecular Weight664.81 g/mol
Exact Mass664.26
IUPAC Name1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C48H32N4/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)41-30-42(36-24-26-38(27-25-36)45-44-19-11-10-14-37(44)28-29-49-45)32-43(31-41)48-51-46(39-15-6-2-7-16-39)50-47(52-48)40-17-8-3-9-18-40/h1-32H
InChIKeyHNABCGBHCLHYPM-UHFFFAOYSA-N
XLogP12.09
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline (CID 90401606) is 1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1.
What is the InChIKey of 1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline?
The InChIKey is HNABCGBHCLHYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-4-12-33(13-5-1)34-20-22-35(23-21-34)41-30-42(36-24-26-38(27-25-36)45-44-19-11-10-14-37(44)28-29-49-45)32-43(31-41)48-51-46(39-15-6-2-7-16-39)50-47(52-48)40-17-8-3-9-18-40/h1-32H.
What are the key properties of 1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline?
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline has a molecular weight of 664.81 g/mol, XLogP of 12.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 90401606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).