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

C31H22N4O — CID 155699328

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one
SMILESCc1cc2ccccc2c(=O)n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C31H22N4O/c1-21-19-24-15-8-9-18-27(24)31(36)35(21)26-17-10-16-25(20-26)30-33-28(22-11-4-2-5-12-22)32-29(34-30)23-13-6-3-7-14-23/h2-20H,1H3
InChIKeyNMRTZJXYRXBRFC-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.49
Rot. Bonds4

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

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one (PubChem CID 155699328) has the molecular formula C31H22N4O and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one
PubChem CID155699328
Molecular FormulaC31H22N4O
Molecular Weight466.54 g/mol
Exact Mass466.18
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one
SMILESCc1cc2ccccc2c(=O)n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C31H22N4O/c1-21-19-24-15-8-9-18-27(24)31(36)35(21)26-17-10-16-25(20-26)30-33-28(22-11-4-2-5-12-22)32-29(34-30)23-13-6-3-7-14-23/h2-20H,1H3
InChIKeyNMRTZJXYRXBRFC-UHFFFAOYSA-N
XLogP6.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247655
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 121385500
3,6-diphenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153302022
9-[3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901387
9-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 153208818
2,7-di(carbazol-9-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146179701
5-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 169014900
3-carbazol-9-yl-9-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 146828085
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158317836
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792
9-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166889355

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one (CID 155699328) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one is Cc1cc2ccccc2c(=O)n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one?
The InChIKey is NMRTZJXYRXBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N4O/c1-21-19-24-15-8-9-18-27(24)31(36)35(21)26-17-10-16-25(20-26)30-33-28(22-11-4-2-5-12-22)32-29(34-30)23-13-6-3-7-14-23/h2-20H,1H3.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one has a molecular weight of 466.54 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylisoquinolin-1-one is sourced from PubChem (CID 155699328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).