11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one

C50H32N4O — CID 164913433

IUPAC11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
SMILESO=c1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c(-c2ccccc2)c2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n12
InChIInChI=1S/C50H32N4O/c55-50-41-31-30-38(49-52-47(36-24-12-4-13-25-36)51-48(53-49)37-26-14-5-15-27-37)32-42(41)44(34-20-8-2-9-21-34)46-40-29-17-16-28-39(40)43(33-18-6-1-7-19-33)45(54(46)50)35-22-10-3-11-23-35/h1-32H
InChIKeyPATVBHOXJQMSBO-UHFFFAOYSA-N
MW704.83 g/mol
LogP11.79
Rot. Bonds6

About 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 164913433) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID164913433
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
SMILESO=c1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c(-c2ccccc2)c2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n12
InChIInChI=1S/C50H32N4O/c55-50-41-31-30-38(49-52-47(36-24-12-4-13-25-36)51-48(53-49)37-26-14-5-15-27-37)32-42(41)44(34-20-8-2-9-21-34)46-40-29-17-16-28-39(40)43(33-18-6-1-7-19-33)45(54(46)50)35-22-10-3-11-23-35/h1-32H
InChIKeyPATVBHOXJQMSBO-UHFFFAOYSA-N
XLogP11.79
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
CID 102307137
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 164757161
2-[3-(9,10-diphenylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90361453
21-phenyl-10-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 164757186
1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 155158485
21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 164757229
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenanthren-9-yl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155158471
2-(9-bromo-10-phenylphenanthren-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 162392902
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline;6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline;1,2,5-triphenyl-6-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]pyrazolo[5,1-a]isoquinoline
CID 159909070
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 155029490
25-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,19,21,23-undecaen-18-one
CID 165126070

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one (CID 164913433) is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one is O=c1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c(-c2ccccc2)c2c3ccccc3c(-c3ccccc3)c(-c3ccccc3)n12.
What is the InChIKey of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is PATVBHOXJQMSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c55-50-41-31-30-38(49-52-47(36-24-12-4-13-25-36)51-48(53-49)37-26-14-5-15-27-37)32-42(41)44(34-20-8-2-9-21-34)46-40-29-17-16-28-39(40)43(33-18-6-1-7-19-33)45(54(46)50)35-22-10-3-11-23-35/h1-32H.
What are the key properties of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one?
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 704.83 g/mol, XLogP of 11.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 164913433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).