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

C49H31N7 — CID 118582376

IUPAC1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccn3)cc(-c3nc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)c2)nc1
InChIInChI=1S/C49H31N7/c1-3-11-41-32(9-1)23-27-52-45(41)34-15-19-36(20-16-34)47-54-48(37-21-17-35(18-22-37)46-42-12-4-2-10-33(42)24-28-53-46)56-49(55-47)40-30-38(43-13-5-7-25-50-43)29-39(31-40)44-14-6-8-26-51-44/h1-31H
InChIKeySOVAPJMMGVFLRM-UHFFFAOYSA-N
MW717.84 g/mol
LogP11.43
Rot. Bonds7

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

1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 118582376) has the molecular formula C49H31N7 and a molecular weight of 717.84 g/mol. Its IUPAC name is 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
PubChem CID118582376
Molecular FormulaC49H31N7
Molecular Weight717.84 g/mol
Exact Mass717.26
IUPAC Name1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccn3)cc(-c3nc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)c2)nc1
InChIInChI=1S/C49H31N7/c1-3-11-41-32(9-1)23-27-52-45(41)34-15-19-36(20-16-34)47-54-48(37-21-17-35(18-22-37)46-42-12-4-2-10-33(42)24-28-53-46)56-49(55-47)40-30-38(43-13-5-7-25-50-43)29-39(31-40)44-14-6-8-26-51-44/h1-31H
InChIKeySOVAPJMMGVFLRM-UHFFFAOYSA-N
XLogP11.43
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 118582376) is 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc(-c2cc(-c3ccccn3)cc(-c3nc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc(-c5nccc6ccccc56)cc4)n3)c2)nc1.
What is the InChIKey of 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is SOVAPJMMGVFLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N7/c1-3-11-41-32(9-1)23-27-52-45(41)34-15-19-36(20-16-34)47-54-48(37-21-17-35(18-22-37)46-42-12-4-2-10-33(42)24-28-53-46)56-49(55-47)40-30-38(43-13-5-7-25-50-43)29-39(31-40)44-14-6-8-26-51-44/h1-31H.
What are the key properties of 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?
1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 717.84 g/mol, XLogP of 11.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,5-dipyridin-2-ylphenyl)-6-(4-isoquinolin-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 118582376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).