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

C48H32N4 — CID 140786454

IUPAC3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5cc6ccccc6cn5)c4)n3)cc2)cc1
InChIInChI=1S/C48H32N4/c1-4-13-33(14-5-1)36-23-25-37(26-24-36)46-50-47(40-22-12-21-39(27-40)45-31-38-19-10-11-20-41(38)32-49-45)52-48(51-46)44-29-42(34-15-6-2-7-16-34)28-43(30-44)35-17-8-3-9-18-35/h1-32H
InChIKeyFNWIKWDQTXRCCY-UHFFFAOYSA-N
MW664.81 g/mol
LogP12.09
Rot. Bonds7

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

3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 140786454) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
PubChem CID140786454
Molecular FormulaC48H32N4
Molecular Weight664.81 g/mol
Exact Mass664.26
IUPAC Name3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5cc6ccccc6cn5)c4)n3)cc2)cc1
InChIInChI=1S/C48H32N4/c1-4-13-33(14-5-1)36-23-25-37(26-24-36)46-50-47(40-22-12-21-39(27-40)45-31-38-19-10-11-20-41(38)32-49-45)52-48(51-46)44-29-42(34-15-6-2-7-16-34)28-43(30-44)35-17-8-3-9-18-35/h1-32H
InChIKeyFNWIKWDQTXRCCY-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

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
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4,6-tris[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 162144884
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585
3-azulen-2-ylisoquinoline
CID 139326489
2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 166571456
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 122606668
2-(3,5-diphenylphenyl)-4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 160680702
3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane
CID 144987688
2-[3-[3-[3-(3-naphthalen-2-yl-5-phenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311605

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 140786454) is 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cccc(-c5cc6ccccc6cn5)c4)n3)cc2)cc1.
What is the InChIKey of 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is FNWIKWDQTXRCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-4-13-33(14-5-1)36-23-25-37(26-24-36)46-50-47(40-22-12-21-39(27-40)45-31-38-19-10-11-20-41(38)32-49-45)52-48(51-46)44-29-42(34-15-6-2-7-16-34)28-43(30-44)35-17-8-3-9-18-35/h1-32H.
What are the key properties of 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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 3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 140786454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).